REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fwy_1_B DATA FIRST_RESID 30 DATA SEQUENCE GAKVFAVYGK GGIGKSTTSS NLSAAFSILG KRVLQIGCDP KHDSTFTLTG DATA SEQUENCE SLVPTVIDVL KDVDFHPEEL RPEDFVFEGF NGVMCVEAGG PPAGTGCGGY DATA SEQUENCE VVGQTVKLLK QHHLLDDTDV VIFDVLGDVV CGGFAAPLQH ADQAVVVTAN DATA SEQUENCE DFDSIYAMNR IIAAVQAKSK NYKVRLAGCV ANRSRATDEV DRFCKETNFR DATA SEQUENCE RLAHMPDLDA IRRSRLKKKT LFEMDEDQDV LAARAEYIRL AESLWRGLDP DATA SEQUENCE IDPHSLPDRD IFELLGFD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 30 G C 0.000 174.890 174.900 -0.017 0.000 0.946 30 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 31 A N -0.182 122.633 122.820 -0.008 0.000 2.483 31 A HA 0.546 4.866 4.320 -0.000 0.000 0.238 31 A C 0.432 177.958 177.584 -0.096 0.000 1.070 31 A CA 0.280 52.304 52.037 -0.022 0.000 0.770 31 A CB 0.031 19.024 19.000 -0.011 0.000 1.008 31 A HN 0.529 nan 8.150 nan 0.000 0.497 32 K N 1.186 121.496 120.400 -0.149 0.000 2.312 32 K HA 0.412 4.732 4.320 -0.000 0.000 0.287 32 K C -1.087 175.233 176.600 -0.467 0.000 1.062 32 K CA -0.187 55.899 56.287 -0.335 0.000 0.934 32 K CB 1.096 33.398 32.500 -0.330 0.000 1.027 32 K HN 0.388 nan 8.250 nan 0.000 0.478 33 V N 5.244 124.842 119.914 -0.526 0.000 2.384 33 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 33 V C -0.709 175.112 176.094 -0.455 0.000 1.020 33 V CA -0.813 61.304 62.300 -0.305 0.000 0.850 33 V CB 0.328 32.159 31.823 0.013 0.000 0.987 33 V HN 0.505 nan 8.190 nan 0.000 0.436 34 F N 2.523 122.584 119.950 0.185 0.000 2.480 34 F HA 0.834 5.361 4.527 -0.000 0.000 0.329 34 F C 0.401 176.382 175.800 0.301 0.000 1.091 34 F CA -0.763 57.364 58.000 0.212 0.000 0.972 34 F CB 2.012 41.124 39.000 0.186 0.000 1.150 34 F HN 0.528 nan 8.300 nan 0.000 0.467 35 A N 2.187 125.284 122.820 0.462 0.000 2.335 35 A HA 0.761 5.081 4.320 -0.000 0.000 0.304 35 A C -1.488 176.307 177.584 0.351 0.000 1.118 35 A CA -0.681 51.594 52.037 0.396 0.000 0.757 35 A CB 1.038 20.267 19.000 0.383 0.000 1.188 35 A HN 0.537 nan 8.150 nan 0.000 0.460 36 V N 3.606 123.633 119.914 0.188 0.000 2.347 36 V HA 0.446 4.566 4.120 -0.000 0.000 0.280 36 V C -0.897 175.189 176.094 -0.013 0.000 1.021 36 V CA -0.143 62.251 62.300 0.157 0.000 0.847 36 V CB 0.302 32.205 31.823 0.134 0.000 0.990 36 V HN 0.824 nan 8.190 nan 0.000 0.444 37 Y N 2.235 122.606 120.300 0.118 0.000 2.630 37 Y HA 0.937 5.487 4.550 -0.000 0.000 0.337 37 Y C 0.696 176.627 175.900 0.052 0.000 1.051 37 Y CA -0.007 58.139 58.100 0.076 0.000 1.121 37 Y CB 2.571 41.067 38.460 0.060 0.000 1.299 37 Y HN 0.824 nan 8.280 nan 0.000 0.498 38 G N 0.488 109.404 108.800 0.193 0.000 2.336 38 G HA2 0.263 4.223 3.960 -0.000 0.000 0.300 38 G HA3 0.263 4.223 3.960 -0.000 0.000 0.300 38 G C -1.864 173.064 174.900 0.046 0.000 1.375 38 G CA -1.290 43.865 45.100 0.092 0.000 0.885 38 G HN 0.670 nan 8.290 nan 0.000 0.599 39 K N -0.357 120.050 120.400 0.012 0.000 2.230 39 K HA 0.565 4.885 4.320 -0.000 0.000 0.253 39 K C 0.821 177.418 176.600 -0.004 0.000 1.008 39 K CA 0.163 56.449 56.287 -0.002 0.000 0.910 39 K CB 0.475 32.968 32.500 -0.011 0.000 0.994 39 K HN 1.110 nan 8.250 nan 0.000 0.495 40 G N -0.476 108.316 108.800 -0.014 0.000 2.380 40 G HA2 0.326 4.286 3.960 -0.000 0.000 0.242 40 G HA3 0.326 4.286 3.960 -0.000 0.000 0.242 40 G C 0.892 175.786 174.900 -0.009 0.000 1.298 40 G CA -0.232 44.859 45.100 -0.015 0.000 0.878 40 G HN 1.202 nan 8.290 nan 0.000 0.542 41 G N 1.188 109.983 108.800 -0.007 0.000 2.155 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 41 G C 1.073 175.973 174.900 0.001 0.000 0.983 41 G CA 0.665 45.761 45.100 -0.006 0.000 0.676 41 G HN 0.945 nan 8.290 nan 0.000 0.528 42 I N 0.189 120.763 120.570 0.006 0.000 3.427 42 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 42 I C 1.883 178.015 176.117 0.025 0.000 1.249 42 I CA 1.474 62.781 61.300 0.011 0.000 1.421 42 I CB 0.222 38.227 38.000 0.008 0.000 1.086 42 I HN 1.187 nan 8.210 nan 0.000 0.448 43 G N 0.287 109.105 108.800 0.030 0.000 2.148 43 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.120 43 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.120 43 G C 1.082 176.017 174.900 0.059 0.000 1.034 43 G CA 0.181 45.309 45.100 0.046 0.000 0.710 43 G HN 0.306 nan 8.290 nan 0.000 0.495 44 K N 0.497 120.926 120.400 0.049 0.000 2.026 44 K HA -0.021 4.298 4.320 -0.000 0.000 0.208 44 K C 2.515 179.148 176.600 0.056 0.000 1.048 44 K CA 1.733 58.053 56.287 0.055 0.000 0.929 44 K CB -0.182 32.340 32.500 0.036 0.000 0.713 44 K HN 0.280 nan 8.250 nan 0.000 0.439 45 S N 0.413 116.140 115.700 0.045 0.000 2.406 45 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 45 S C 1.967 176.591 174.600 0.040 0.000 1.020 45 S CA 1.305 59.532 58.200 0.046 0.000 0.965 45 S CB -0.187 63.039 63.200 0.044 0.000 0.798 45 S HN 0.321 nan 8.310 nan 0.000 0.488 46 T N 2.225 116.804 114.554 0.041 0.000 2.674 46 T HA -0.100 4.249 4.350 -0.000 0.000 0.265 46 T C 2.082 176.795 174.700 0.023 0.000 1.039 46 T CA 1.833 63.954 62.100 0.034 0.000 1.150 46 T CB -0.728 68.177 68.868 0.062 0.000 0.864 46 T HN 0.421 nan 8.240 nan 0.000 0.427 47 T N 1.873 116.481 114.554 0.090 0.000 2.737 47 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 47 T C 2.467 177.203 174.700 0.060 0.000 1.038 47 T CA 1.380 63.570 62.100 0.149 0.000 1.144 47 T CB -0.410 68.564 68.868 0.177 0.000 0.866 47 T HN 0.287 nan 8.240 nan 0.000 0.434 48 S N 1.815 117.551 115.700 0.060 0.000 2.356 48 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 48 S C 2.583 177.198 174.600 0.025 0.000 1.032 48 S CA 1.506 59.744 58.200 0.064 0.000 1.005 48 S CB -0.478 62.767 63.200 0.074 0.000 0.867 48 S HN 0.750 nan 8.310 nan 0.000 0.449 49 S N 2.647 118.343 115.700 -0.007 0.000 2.368 49 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 49 S C 1.639 176.182 174.600 -0.096 0.000 1.029 49 S CA 0.980 59.166 58.200 -0.024 0.000 0.988 49 S CB -0.558 62.634 63.200 -0.013 0.000 0.838 49 S HN 0.376 nan 8.310 nan 0.000 0.462 50 N N 1.696 120.254 118.700 -0.236 0.000 2.244 50 N HA 0.135 4.875 4.740 -0.000 0.000 0.183 50 N C 1.740 177.060 175.510 -0.318 0.000 1.016 50 N CA 0.913 53.714 53.050 -0.415 0.000 0.866 50 N CB -0.482 37.291 38.487 -1.190 0.000 0.980 50 N HN 0.408 nan 8.380 nan 0.000 0.430 51 L N 0.509 121.608 121.223 -0.206 0.000 2.056 51 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 51 L C 2.257 179.167 176.870 0.067 0.000 1.078 51 L CA 0.782 55.595 54.840 -0.044 0.000 0.749 51 L CB -0.302 41.803 42.059 0.076 0.000 0.901 51 L HN 0.070 nan 8.230 nan 0.000 0.433 52 S N -0.094 115.670 115.700 0.108 0.000 2.359 52 S HA -0.207 4.262 4.470 -0.000 0.000 0.224 52 S C 2.145 176.789 174.600 0.073 0.000 1.035 52 S CA 1.316 59.609 58.200 0.156 0.000 1.018 52 S CB -0.301 62.958 63.200 0.098 0.000 0.876 52 S HN 0.518 nan 8.310 nan 0.000 0.448 53 A N 1.476 124.272 122.820 -0.039 0.000 1.902 53 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 53 A C 2.347 179.638 177.584 -0.489 0.000 1.181 53 A CA 1.721 53.683 52.037 -0.125 0.000 0.623 53 A CB -1.068 17.787 19.000 -0.242 0.000 0.818 53 A HN 0.515 nan 8.150 nan 0.000 0.443 54 A N -1.011 121.438 122.820 -0.618 0.000 1.877 54 A HA -0.015 4.304 4.320 -0.000 0.000 0.216 54 A C 1.933 179.309 177.584 -0.346 0.000 1.186 54 A CA 1.583 53.251 52.037 -0.616 0.000 0.620 54 A CB -0.787 18.037 19.000 -0.293 0.000 0.822 54 A HN 0.440 nan 8.150 nan 0.000 0.443 55 F N 0.200 120.049 119.950 -0.167 0.000 2.171 55 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 55 F C 2.972 178.673 175.800 -0.165 0.000 1.090 55 F CA 1.469 59.389 58.000 -0.133 0.000 1.293 55 F CB -0.616 38.354 39.000 -0.051 0.000 1.013 55 F HN 0.251 nan 8.300 nan 0.000 0.486 56 S N 0.025 115.741 115.700 0.026 0.000 2.368 56 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 56 S C 2.166 176.692 174.600 -0.123 0.000 1.030 56 S CA 1.042 59.205 58.200 -0.062 0.000 0.999 56 S CB -0.333 62.819 63.200 -0.079 0.000 0.844 56 S HN 0.154 nan 8.310 nan 0.000 0.459 57 I N 1.562 122.035 120.570 -0.161 0.000 2.394 57 I HA -0.062 4.108 4.170 -0.000 0.000 0.251 57 I C 1.879 177.925 176.117 -0.119 0.000 1.136 57 I CA 1.097 62.309 61.300 -0.148 0.000 1.425 57 I CB -1.162 36.717 38.000 -0.201 0.000 1.079 57 I HN 0.345 nan 8.210 nan 0.000 0.425 58 L N 0.367 121.511 121.223 -0.132 0.000 2.622 58 L HA 0.052 4.392 4.340 -0.000 0.000 0.233 58 L C 1.454 178.233 176.870 -0.151 0.000 1.156 58 L CA 0.681 55.439 54.840 -0.136 0.000 0.866 58 L CB -0.497 41.464 42.059 -0.163 0.000 0.980 58 L HN 0.495 nan 8.230 nan 0.000 0.448 59 G N -0.595 108.128 108.800 -0.129 0.000 2.131 59 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.223 59 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.223 59 G C 0.054 174.873 174.900 -0.136 0.000 0.990 59 G CA -0.400 44.625 45.100 -0.125 0.000 0.671 59 G HN 0.149 nan 8.290 nan 0.000 0.521 60 K N 0.533 120.853 120.400 -0.133 0.000 2.110 60 K HA 0.504 4.824 4.320 -0.000 0.000 0.263 60 K C 0.699 177.260 176.600 -0.065 0.000 0.975 60 K CA -0.731 55.479 56.287 -0.128 0.000 0.895 60 K CB 1.184 33.594 32.500 -0.151 0.000 1.060 60 K HN 0.354 nan 8.250 nan 0.000 0.448 61 R N 0.796 121.269 120.500 -0.046 0.000 2.389 61 R HA 0.316 4.656 4.340 -0.000 0.000 0.295 61 R C -0.249 176.035 176.300 -0.027 0.000 1.075 61 R CA -0.407 55.672 56.100 -0.035 0.000 1.005 61 R CB 0.570 30.856 30.300 -0.024 0.000 0.987 61 R HN 0.217 nan 8.270 nan 0.000 0.452 62 V N 4.356 124.253 119.914 -0.028 0.000 2.709 62 V HA 0.371 4.491 4.120 -0.000 0.000 0.308 62 V C -1.073 175.004 176.094 -0.028 0.000 1.062 62 V CA -0.970 61.317 62.300 -0.021 0.000 0.901 62 V CB 1.958 33.792 31.823 0.017 0.000 1.003 62 V HN 0.470 nan 8.190 nan 0.000 0.425 63 L N 3.811 125.009 121.223 -0.043 0.000 2.376 63 L HA 0.627 4.967 4.340 -0.000 0.000 0.275 63 L C -0.514 176.308 176.870 -0.080 0.000 0.987 63 L CA 0.057 54.859 54.840 -0.063 0.000 0.828 63 L CB 1.718 43.723 42.059 -0.090 0.000 1.249 63 L HN 0.840 nan 8.230 nan 0.000 0.409 64 Q N 4.313 124.083 119.800 -0.049 0.000 2.316 64 Q HA 0.679 5.019 4.340 -0.000 0.000 0.264 64 Q C -1.579 174.383 176.000 -0.063 0.000 0.987 64 Q CA -0.645 55.128 55.803 -0.049 0.000 0.852 64 Q CB 1.621 30.369 28.738 0.017 0.000 1.287 64 Q HN 0.736 nan 8.270 nan 0.000 0.448 65 I N 3.048 123.543 120.570 -0.125 0.000 2.411 65 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 65 I C 0.380 176.524 176.117 0.047 0.000 1.012 65 I CA -0.423 60.835 61.300 -0.070 0.000 1.119 65 I CB 1.922 39.784 38.000 -0.230 0.000 1.261 65 I HN 0.665 nan 8.210 nan 0.000 0.448 66 G N 4.566 113.419 108.800 0.090 0.000 2.361 66 G HA2 0.328 4.288 3.960 -0.000 0.000 0.260 66 G HA3 0.328 4.288 3.960 -0.000 0.000 0.260 66 G C -0.223 174.763 174.900 0.144 0.000 1.261 66 G CA -0.109 45.062 45.100 0.119 0.000 0.897 66 G HN 0.754 nan 8.290 nan 0.000 0.499 67 C N 3.419 122.814 119.300 0.158 0.000 3.276 67 C HA 0.451 4.910 4.460 -0.000 0.000 0.226 67 C C -0.309 174.830 174.990 0.249 0.000 1.502 67 C CA -0.897 58.236 59.018 0.191 0.000 1.488 67 C CB -1.097 26.767 27.740 0.206 0.000 2.014 67 C HN 0.767 nan 8.230 nan 0.000 0.492 68 D N 1.051 121.587 120.400 0.227 0.000 2.937 68 D HA 0.230 4.870 4.640 -0.000 0.000 0.215 68 D C -2.007 174.421 176.300 0.215 0.000 1.274 68 D CA -0.938 53.191 54.000 0.215 0.000 0.869 68 D CB 3.016 43.888 40.800 0.119 0.000 1.675 68 D HN -0.028 nan 8.370 nan 0.000 0.538 69 P HA -0.099 nan 4.420 nan 0.000 0.220 69 P C 0.288 177.690 177.300 0.170 0.000 1.148 69 P CA 0.628 63.849 63.100 0.202 0.000 0.803 69 P CB 0.427 32.239 31.700 0.187 0.000 0.782 70 K N 1.658 122.117 120.400 0.099 0.000 2.220 70 K HA 0.016 4.336 4.320 -0.000 0.000 0.283 70 K C 0.734 177.348 176.600 0.025 0.000 1.098 70 K CA -0.332 55.964 56.287 0.015 0.000 0.928 70 K CB -0.273 32.214 32.500 -0.021 0.000 1.214 70 K HN 0.277 nan 8.250 nan 0.000 0.442 71 H N 3.261 122.348 119.070 0.027 0.000 2.713 71 H HA 0.076 4.632 4.556 -0.000 0.000 0.294 71 H C -0.693 174.659 175.328 0.040 0.000 1.366 71 H CA -0.459 55.616 56.048 0.045 0.000 1.139 71 H CB -0.005 29.790 29.762 0.054 0.000 1.487 71 H HN 0.556 nan 8.280 nan 0.000 0.504 72 D N -0.197 120.194 120.400 -0.017 0.000 2.501 72 D HA -0.044 4.595 4.640 -0.000 0.000 0.226 72 D C 1.432 177.792 176.300 0.100 0.000 1.198 72 D CA -0.274 53.730 54.000 0.007 0.000 0.830 72 D CB 0.424 41.106 40.800 -0.197 0.000 1.014 72 D HN 0.264 nan 8.370 nan 0.000 0.496 73 S N 0.686 116.451 115.700 0.108 0.000 2.365 73 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 73 S C 1.775 176.446 174.600 0.117 0.000 1.039 73 S CA 2.370 60.631 58.200 0.102 0.000 1.033 73 S CB -0.618 62.643 63.200 0.101 0.000 0.887 73 S HN 0.509 nan 8.310 nan 0.000 0.447 74 T N -1.913 112.724 114.554 0.138 0.000 3.122 74 T HA 0.227 4.577 4.350 -0.000 0.000 0.250 74 T C 1.220 175.999 174.700 0.131 0.000 1.067 74 T CA 0.021 62.193 62.100 0.119 0.000 0.966 74 T CB -0.516 68.417 68.868 0.109 0.000 1.002 74 T HN 0.393 nan 8.240 nan 0.000 0.542 75 F N 3.673 123.633 119.950 0.016 0.000 2.091 75 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 75 F C 2.436 178.232 175.800 -0.005 0.000 1.103 75 F CA 2.080 60.080 58.000 0.000 0.000 1.228 75 F CB -0.427 38.566 39.000 -0.013 0.000 0.984 75 F HN 0.359 nan 8.300 nan 0.000 0.477 76 T N -1.687 112.896 114.554 0.049 0.000 3.118 76 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 76 T C 1.784 176.424 174.700 -0.099 0.000 1.139 76 T CA 0.982 63.036 62.100 -0.076 0.000 1.085 76 T CB -0.552 68.331 68.868 0.025 0.000 0.934 76 T HN 0.394 nan 8.240 nan 0.000 0.518 77 L N 1.493 122.691 121.223 -0.043 0.000 2.202 77 L HA 0.117 4.457 4.340 -0.000 0.000 0.205 77 L C 3.044 179.917 176.870 0.005 0.000 1.083 77 L CA 1.363 56.211 54.840 0.014 0.000 0.790 77 L CB -0.462 41.633 42.059 0.059 0.000 0.942 77 L HN 0.443 nan 8.230 nan 0.000 0.452 78 T N -4.281 110.236 114.554 -0.062 0.000 3.037 78 T HA 0.199 4.549 4.350 -0.000 0.000 0.251 78 T C 1.481 176.077 174.700 -0.174 0.000 1.079 78 T CA 0.469 62.523 62.100 -0.078 0.000 1.067 78 T CB 0.490 69.319 68.868 -0.066 0.000 0.948 78 T HN 0.374 nan 8.240 nan 0.000 0.496 79 G N 1.351 109.952 108.800 -0.333 0.000 2.160 79 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.251 79 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.251 79 G C 0.157 174.734 174.900 -0.539 0.000 1.008 79 G CA 0.556 45.382 45.100 -0.457 0.000 0.724 79 G HN 1.725 nan 8.290 nan 0.000 0.514 80 S N -1.887 113.470 115.700 -0.571 0.000 2.578 80 S HA 0.612 5.082 4.470 -0.000 0.000 0.272 80 S C -0.693 173.931 174.600 0.039 0.000 1.145 80 S CA -1.000 57.066 58.200 -0.223 0.000 0.835 80 S CB 1.159 64.289 63.200 -0.117 0.000 1.104 80 S HN 0.846 nan 8.310 nan 0.000 0.458 81 L N 2.965 124.340 121.223 0.254 0.000 2.385 81 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 81 L C 0.645 177.543 176.870 0.046 0.000 1.125 81 L CA -0.781 54.205 54.840 0.243 0.000 0.890 81 L CB 0.554 42.755 42.059 0.238 0.000 1.251 81 L HN 0.691 nan 8.230 nan 0.000 0.445 82 V N 2.262 122.136 119.914 -0.067 0.000 3.237 82 V HA 0.314 4.434 4.120 -0.000 0.000 0.305 82 V C -2.053 173.884 176.094 -0.261 0.000 1.096 82 V CA -1.799 60.282 62.300 -0.365 0.000 1.130 82 V CB -0.356 31.060 31.823 -0.679 0.000 1.048 82 V HN 0.487 nan 8.190 nan 0.000 0.484 83 P HA 0.171 nan 4.420 nan 0.000 0.264 83 P C 0.068 177.381 177.300 0.022 0.000 1.183 83 P CA 0.432 63.471 63.100 -0.102 0.000 0.763 83 P CB 0.109 31.823 31.700 0.023 0.000 0.807 84 T N -1.286 113.258 114.554 -0.017 0.000 2.927 84 T HA 0.219 4.569 4.350 -0.000 0.000 0.281 84 T C 1.265 175.985 174.700 0.033 0.000 0.998 84 T CA -0.765 61.330 62.100 -0.009 0.000 1.019 84 T CB 0.506 69.269 68.868 -0.176 0.000 1.061 84 T HN -0.000 nan 8.240 nan 0.000 0.518 85 V N 1.239 121.166 119.914 0.021 0.000 2.332 85 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 85 V C 2.443 178.488 176.094 -0.082 0.000 1.055 85 V CA 1.657 63.924 62.300 -0.055 0.000 1.038 85 V CB -0.946 30.798 31.823 -0.132 0.000 0.651 85 V HN 0.870 nan 8.190 nan 0.000 0.450 86 I N 0.481 121.018 120.570 -0.055 0.000 2.315 86 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 86 I C 2.022 178.093 176.117 -0.076 0.000 1.117 86 I CA 1.540 62.820 61.300 -0.033 0.000 1.404 86 I CB -0.584 37.440 38.000 0.039 0.000 1.071 86 I HN 0.280 nan 8.210 nan 0.000 0.419 87 D N 0.235 120.593 120.400 -0.069 0.000 2.106 87 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 87 D C 2.366 178.622 176.300 -0.073 0.000 0.997 87 D CA 2.445 56.408 54.000 -0.060 0.000 0.834 87 D CB -0.612 40.163 40.800 -0.041 0.000 0.956 87 D HN 0.420 nan 8.370 nan 0.000 0.448 88 V N -1.029 118.853 119.914 -0.052 0.000 2.453 88 V HA -0.097 4.022 4.120 -0.000 0.000 0.247 88 V C 2.536 178.542 176.094 -0.146 0.000 1.048 88 V CA 0.874 63.145 62.300 -0.048 0.000 1.049 88 V CB -0.909 30.935 31.823 0.036 0.000 0.672 88 V HN 0.110 nan 8.190 nan 0.000 0.457 89 L N -0.080 121.004 121.223 -0.231 0.000 2.012 89 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 89 L C 2.967 179.371 176.870 -0.777 0.000 1.073 89 L CA 2.392 56.973 54.840 -0.431 0.000 0.748 89 L CB -0.648 41.169 42.059 -0.404 0.000 0.891 89 L HN 0.301 nan 8.230 nan 0.000 0.431 90 K N -0.298 119.687 120.400 -0.692 0.000 2.032 90 K HA -0.264 4.056 4.320 -0.000 0.000 0.209 90 K C 1.767 178.201 176.600 -0.277 0.000 1.048 90 K CA 1.998 57.949 56.287 -0.560 0.000 0.927 90 K CB -0.276 32.118 32.500 -0.178 0.000 0.712 90 K HN 0.233 nan 8.250 nan 0.000 0.441 91 D N 0.327 120.622 120.400 -0.175 0.000 2.178 91 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 91 D C 1.379 177.649 176.300 -0.051 0.000 0.980 91 D CA 0.899 54.854 54.000 -0.074 0.000 0.842 91 D CB 0.273 41.050 40.800 -0.040 0.000 0.948 91 D HN 0.095 nan 8.370 nan 0.000 0.472 92 V N -2.770 117.095 119.914 -0.082 0.000 3.499 92 V HA 0.229 4.349 4.120 -0.000 0.000 0.308 92 V C 0.262 176.392 176.094 0.061 0.000 1.319 92 V CA 0.352 62.652 62.300 0.000 0.000 1.194 92 V CB -0.481 31.351 31.823 0.015 0.000 1.072 92 V HN 0.041 nan 8.190 nan 0.000 0.426 93 D N 0.845 121.232 120.400 -0.022 0.000 2.708 93 D HA -0.295 4.344 4.640 -0.000 0.000 0.236 93 D C 0.038 176.403 176.300 0.110 0.000 1.146 93 D CA 1.030 55.100 54.000 0.116 0.000 0.662 93 D CB -1.739 39.197 40.800 0.226 0.000 1.059 93 D HN 0.727 nan 8.370 nan 0.000 0.428 94 F N -2.476 117.428 119.950 -0.078 0.000 3.080 94 F HA -0.271 4.256 4.527 -0.000 0.000 0.292 94 F C 0.427 176.047 175.800 -0.300 0.000 0.891 94 F CA 0.862 58.779 58.000 -0.139 0.000 1.086 94 F CB -2.303 36.627 39.000 -0.116 0.000 1.095 94 F HN 0.372 nan 8.300 nan 0.000 0.633 95 H N 0.304 119.429 119.070 0.093 0.000 2.572 95 H HA 0.228 4.784 4.556 -0.000 0.000 0.248 95 H C -1.510 173.837 175.328 0.032 0.000 1.397 95 H CA -1.900 54.189 56.048 0.067 0.000 1.319 95 H CB 0.578 30.372 29.762 0.053 0.000 1.452 95 H HN -0.080 nan 8.280 nan 0.000 0.535 96 P HA -0.185 nan 4.420 nan 0.000 0.222 96 P C 0.739 178.091 177.300 0.086 0.000 1.147 96 P CA 0.939 64.066 63.100 0.045 0.000 0.790 96 P CB 0.511 32.213 31.700 0.003 0.000 0.780 97 E N 1.107 121.367 120.200 0.099 0.000 2.200 97 E HA -0.258 4.092 4.350 -0.000 0.000 0.211 97 E C 1.651 178.311 176.600 0.099 0.000 1.048 97 E CA 1.527 57.982 56.400 0.092 0.000 0.851 97 E CB -0.924 28.829 29.700 0.088 0.000 0.747 97 E HN 0.494 nan 8.360 nan 0.000 0.462 98 E N 0.429 120.688 120.200 0.098 0.000 2.435 98 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 98 E C 0.312 176.964 176.600 0.086 0.000 1.029 98 E CA -0.056 56.391 56.400 0.078 0.000 0.865 98 E CB 0.088 29.827 29.700 0.064 0.000 0.833 98 E HN 0.247 nan 8.360 nan 0.000 0.510 99 L N 1.655 122.947 121.223 0.115 0.000 2.375 99 L HA 0.295 4.635 4.340 -0.000 0.000 0.271 99 L C 0.642 177.598 176.870 0.143 0.000 1.107 99 L CA -0.404 54.514 54.840 0.130 0.000 0.806 99 L CB 0.705 42.848 42.059 0.139 0.000 1.146 99 L HN -0.072 nan 8.230 nan 0.000 0.447 100 R N 2.023 122.547 120.500 0.039 0.000 2.873 100 R HA 0.338 4.678 4.340 -0.000 0.000 0.264 100 R C -1.894 174.185 176.300 -0.369 0.000 1.026 100 R CA -1.891 54.134 56.100 -0.124 0.000 1.002 100 R CB 1.262 31.514 30.300 -0.079 0.000 1.174 100 R HN 0.233 nan 8.270 nan 0.000 0.488 101 P HA -0.237 nan 4.420 nan 0.000 0.216 101 P C 0.915 177.679 177.300 -0.894 0.000 1.150 101 P CA 1.497 63.996 63.100 -1.001 0.000 0.843 101 P CB 0.130 31.466 31.700 -0.608 0.000 0.787 102 E N -0.529 119.358 120.200 -0.522 0.000 2.267 102 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 102 E C 1.017 177.350 176.600 -0.446 0.000 0.998 102 E CA 1.127 57.262 56.400 -0.442 0.000 0.830 102 E CB -0.863 28.686 29.700 -0.251 0.000 0.751 102 E HN 0.272 nan 8.360 nan 0.000 0.491 103 D N 0.291 120.493 120.400 -0.331 0.000 2.234 103 D HA -0.070 4.569 4.640 -0.000 0.000 0.205 103 D C 1.286 177.548 176.300 -0.062 0.000 0.962 103 D CA 1.064 55.000 54.000 -0.106 0.000 0.855 103 D CB 0.071 40.914 40.800 0.073 0.000 0.951 103 D HN 0.543 nan 8.370 nan 0.000 0.500 104 F N -1.765 117.977 119.950 -0.348 0.000 2.915 104 F HA 0.313 4.840 4.527 -0.000 0.000 0.347 104 F C -0.202 175.374 175.800 -0.373 0.000 1.104 104 F CA -0.582 57.287 58.000 -0.217 0.000 1.126 104 F CB 0.279 39.236 39.000 -0.073 0.000 1.145 104 F HN -0.384 nan 8.300 nan 0.000 0.541 105 V N 2.542 121.840 119.914 -1.026 0.000 2.398 105 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 105 V C -0.936 174.650 176.094 -0.846 0.000 1.026 105 V CA -0.572 61.312 62.300 -0.693 0.000 0.868 105 V CB 1.159 32.606 31.823 -0.626 0.000 0.982 105 V HN 0.154 nan 8.190 nan 0.000 0.443 106 F N 1.495 121.389 119.950 -0.094 0.000 2.546 106 F HA 0.517 5.044 4.527 -0.000 0.000 0.320 106 F C 0.525 176.292 175.800 -0.055 0.000 1.076 106 F CA -0.878 57.083 58.000 -0.065 0.000 0.928 106 F CB 1.736 40.718 39.000 -0.031 0.000 1.189 106 F HN 0.418 nan 8.300 nan 0.000 0.465 107 E N 0.995 121.269 120.200 0.124 0.000 2.289 107 E HA 0.501 4.851 4.350 -0.000 0.000 0.278 107 E C 0.148 176.785 176.600 0.062 0.000 1.032 107 E CA -0.321 56.108 56.400 0.048 0.000 0.854 107 E CB 1.246 30.954 29.700 0.013 0.000 1.046 107 E HN 0.801 nan 8.360 nan 0.000 0.409 108 G N 1.956 110.782 108.800 0.044 0.000 3.262 108 G HA2 0.261 4.221 3.960 -0.000 0.000 0.229 108 G HA3 0.261 4.221 3.960 -0.000 0.000 0.229 108 G C -1.026 173.913 174.900 0.065 0.000 1.280 108 G CA -0.890 44.247 45.100 0.061 0.000 0.951 108 G HN 0.491 nan 8.290 nan 0.000 0.589 109 F N 1.267 121.195 119.950 -0.036 0.000 2.580 109 F HA 0.065 4.592 4.527 -0.000 0.000 0.398 109 F C 1.213 176.987 175.800 -0.045 0.000 1.023 109 F CA 0.580 58.556 58.000 -0.040 0.000 1.188 109 F CB -0.049 38.926 39.000 -0.041 0.000 1.005 109 F HN 0.610 nan 8.300 nan 0.000 0.546 110 N N 3.896 122.147 118.700 -0.749 0.000 2.714 110 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 110 N C 0.752 176.051 175.510 -0.353 0.000 1.117 110 N CA 1.698 54.316 53.050 -0.720 0.000 0.719 110 N CB -1.271 36.491 38.487 -1.209 0.000 1.081 110 N HN 1.502 nan 8.380 nan 0.000 0.557 111 G N -3.126 105.548 108.800 -0.210 0.000 2.175 111 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 111 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 111 G C 0.103 174.952 174.900 -0.084 0.000 0.982 111 G CA 0.053 45.078 45.100 -0.125 0.000 0.641 111 G HN 0.752 nan 8.290 nan 0.000 0.527 112 V N 3.009 122.884 119.914 -0.066 0.000 2.557 112 V HA 0.273 4.393 4.120 -0.000 0.000 0.301 112 V C 1.067 177.161 176.094 0.001 0.000 1.026 112 V CA 0.462 62.756 62.300 -0.010 0.000 1.137 112 V CB 0.897 32.752 31.823 0.054 0.000 0.917 112 V HN 0.358 nan 8.190 nan 0.000 0.484 113 M N 4.368 123.960 119.600 -0.012 0.000 2.318 113 M HA 0.408 4.888 4.480 -0.000 0.000 0.347 113 M C -0.504 175.800 176.300 0.008 0.000 1.175 113 M CA -0.100 55.190 55.300 -0.017 0.000 1.075 113 M CB 1.108 33.674 32.600 -0.057 0.000 1.614 113 M HN 0.630 nan 8.290 nan 0.000 0.456 114 C N 2.360 121.686 119.300 0.044 0.000 2.481 114 C HA 0.819 5.279 4.460 -0.000 0.000 0.324 114 C C -0.159 174.922 174.990 0.151 0.000 1.170 114 C CA -0.866 58.209 59.018 0.095 0.000 1.361 114 C CB 1.755 29.575 27.740 0.133 0.000 1.977 114 C HN 0.687 nan 8.230 nan 0.000 0.459 115 V N 2.425 122.419 119.914 0.133 0.000 2.656 115 V HA 0.611 4.731 4.120 -0.000 0.000 0.307 115 V C -0.640 175.559 176.094 0.174 0.000 1.051 115 V CA -0.363 62.057 62.300 0.200 0.000 0.893 115 V CB 2.073 34.011 31.823 0.192 0.000 0.999 115 V HN 0.849 nan 8.190 nan 0.000 0.426 116 E N 2.275 122.594 120.200 0.198 0.000 2.220 116 E HA 0.684 5.034 4.350 -0.000 0.000 0.256 116 E C 0.552 177.220 176.600 0.112 0.000 0.881 116 E CA 0.101 56.592 56.400 0.153 0.000 0.766 116 E CB 1.691 31.486 29.700 0.158 0.000 1.187 116 E HN 0.724 nan 8.360 nan 0.000 0.419 117 A N 3.938 126.816 122.820 0.097 0.000 1.858 117 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 117 A C 1.414 179.015 177.584 0.028 0.000 1.190 117 A CA 1.407 53.474 52.037 0.050 0.000 0.617 117 A CB -1.342 17.693 19.000 0.057 0.000 0.827 117 A HN 1.176 nan 8.150 nan 0.000 0.443 118 G N -2.790 106.050 108.800 0.067 0.000 2.741 118 G HA2 0.361 4.321 3.960 -0.000 0.000 0.222 118 G HA3 0.361 4.321 3.960 -0.000 0.000 0.222 118 G C 0.252 175.214 174.900 0.104 0.000 1.364 118 G CA -0.215 44.913 45.100 0.047 0.000 0.866 118 G HN 1.665 nan 8.290 nan 0.000 0.555 119 G N -0.372 108.501 108.800 0.121 0.000 2.600 119 G HA2 0.895 4.854 3.960 -0.000 0.000 0.303 119 G HA3 0.895 4.854 3.960 -0.000 0.000 0.303 119 G C -2.475 172.507 174.900 0.136 0.000 1.253 119 G CA -0.415 44.773 45.100 0.146 0.000 0.974 119 G HN 0.754 nan 8.290 nan 0.000 0.483 120 P HA 0.352 nan 4.420 nan 0.000 0.276 120 P C -2.679 174.684 177.300 0.104 0.000 1.261 120 P CA -1.416 61.777 63.100 0.155 0.000 0.800 120 P CB 0.147 31.941 31.700 0.156 0.000 1.066 121 P HA 0.115 nan 4.420 nan 0.000 0.263 121 P C -0.211 177.112 177.300 0.038 0.000 1.195 121 P CA 0.306 63.438 63.100 0.053 0.000 0.762 121 P CB -0.171 31.548 31.700 0.032 0.000 0.799 122 A N 3.374 126.222 122.820 0.048 0.000 2.445 122 A HA 0.466 4.785 4.320 -0.000 0.000 0.242 122 A C 1.548 179.147 177.584 0.026 0.000 1.075 122 A CA 0.485 52.550 52.037 0.046 0.000 0.777 122 A CB -0.798 18.233 19.000 0.052 0.000 1.013 122 A HN 0.895 nan 8.150 nan 0.000 0.493 123 G N 0.784 109.599 108.800 0.025 0.000 2.159 123 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.256 123 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.256 123 G C 0.813 175.708 174.900 -0.008 0.000 0.977 123 G CA 1.517 46.624 45.100 0.012 0.000 0.652 123 G HN 2.013 nan 8.290 nan 0.000 0.531 124 T N -3.264 111.276 114.554 -0.023 0.000 2.990 124 T HA 0.588 4.937 4.350 -0.000 0.000 0.249 124 T C 1.338 175.989 174.700 -0.081 0.000 1.039 124 T CA 1.322 63.387 62.100 -0.058 0.000 1.036 124 T CB 1.185 70.002 68.868 -0.085 0.000 0.994 124 T HN 1.794 nan 8.240 nan 0.000 0.489 125 G N -0.061 108.701 108.800 -0.064 0.000 2.588 125 G HA2 0.392 4.352 3.960 -0.000 0.000 0.281 125 G HA3 0.392 4.352 3.960 -0.000 0.000 0.281 125 G C -1.208 173.685 174.900 -0.012 0.000 1.223 125 G CA -0.224 44.834 45.100 -0.069 0.000 0.871 125 G HN 0.372 nan 8.290 nan 0.000 0.492 126 C N 1.531 120.833 119.300 0.003 0.000 2.648 126 C HA 0.504 4.964 4.460 -0.000 0.000 0.415 126 C C 2.266 177.303 174.990 0.079 0.000 1.366 126 C CA 0.831 59.881 59.018 0.052 0.000 1.756 126 C CB -0.255 27.518 27.740 0.055 0.000 2.549 126 C HN 1.137 nan 8.230 nan 0.000 0.597 127 G N 4.258 113.135 108.800 0.128 0.000 2.462 127 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.220 127 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.220 127 G C 1.473 176.383 174.900 0.017 0.000 1.121 127 G CA 0.900 46.121 45.100 0.200 0.000 0.758 127 G HN 1.117 nan 8.290 nan 0.000 0.559 128 G N -0.763 107.891 108.800 -0.245 0.000 2.920 128 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.208 128 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.208 128 G C 1.259 175.918 174.900 -0.402 0.000 1.159 128 G CA 0.490 45.068 45.100 -0.870 0.000 0.784 128 G HN 0.425 nan 8.290 nan 0.000 0.535 129 Y N 1.370 121.529 120.300 -0.234 0.000 2.114 129 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 129 Y C 2.525 178.354 175.900 -0.118 0.000 1.165 129 Y CA 1.997 60.016 58.100 -0.135 0.000 1.148 129 Y CB -0.224 38.190 38.460 -0.075 0.000 0.972 129 Y HN 0.053 nan 8.280 nan 0.000 0.504 130 V N -0.882 118.922 119.914 -0.183 0.000 2.427 130 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 130 V C 2.378 178.322 176.094 -0.251 0.000 1.051 130 V CA 1.525 63.683 62.300 -0.236 0.000 1.048 130 V CB -0.805 31.012 31.823 -0.010 0.000 0.666 130 V HN 0.371 nan 8.190 nan 0.000 0.456 131 V N 1.230 120.996 119.914 -0.247 0.000 2.343 131 V HA -0.184 3.935 4.120 -0.000 0.000 0.247 131 V C 2.672 178.648 176.094 -0.196 0.000 1.051 131 V CA 2.173 64.362 62.300 -0.186 0.000 1.036 131 V CB -1.477 30.214 31.823 -0.220 0.000 0.654 131 V HN 0.598 nan 8.190 nan 0.000 0.451 132 G N -0.825 107.814 108.800 -0.268 0.000 2.446 132 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 132 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 132 G C 1.491 176.246 174.900 -0.241 0.000 1.168 132 G CA 0.648 45.612 45.100 -0.227 0.000 0.771 132 G HN 0.459 nan 8.290 nan 0.000 0.551 133 Q N 0.134 119.711 119.800 -0.372 0.000 2.167 133 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 133 Q C 2.787 178.645 176.000 -0.237 0.000 0.970 133 Q CA 1.516 57.120 55.803 -0.333 0.000 0.855 133 Q CB -0.815 27.643 28.738 -0.466 0.000 0.911 133 Q HN 0.446 nan 8.270 nan 0.000 0.438 134 T N 0.839 115.269 114.554 -0.207 0.000 2.737 134 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 134 T C 2.112 176.764 174.700 -0.080 0.000 1.038 134 T CA 1.144 63.151 62.100 -0.155 0.000 1.144 134 T CB -0.200 68.624 68.868 -0.072 0.000 0.866 134 T HN 0.022 nan 8.240 nan 0.000 0.434 135 V N 1.530 121.415 119.914 -0.049 0.000 2.332 135 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 135 V C 2.472 178.511 176.094 -0.092 0.000 1.055 135 V CA 1.650 63.927 62.300 -0.038 0.000 1.038 135 V CB -0.499 31.288 31.823 -0.060 0.000 0.651 135 V HN 0.462 nan 8.190 nan 0.000 0.450 136 K N -0.389 119.955 120.400 -0.093 0.000 2.063 136 K HA -0.174 4.145 4.320 -0.000 0.000 0.208 136 K C 2.111 178.662 176.600 -0.082 0.000 1.048 136 K CA 1.513 57.750 56.287 -0.084 0.000 0.928 136 K CB -0.336 32.113 32.500 -0.085 0.000 0.713 136 K HN 0.343 nan 8.250 nan 0.000 0.442 137 L N 0.799 121.965 121.223 -0.095 0.000 2.056 137 L HA -0.195 4.144 4.340 -0.000 0.000 0.207 137 L C 2.264 179.202 176.870 0.114 0.000 1.078 137 L CA 1.010 55.830 54.840 -0.034 0.000 0.749 137 L CB -0.325 41.549 42.059 -0.308 0.000 0.901 137 L HN 0.187 nan 8.230 nan 0.000 0.433 138 L N -0.671 120.586 121.223 0.055 0.000 2.012 138 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 138 L C 2.733 179.610 176.870 0.012 0.000 1.073 138 L CA 1.147 56.043 54.840 0.094 0.000 0.748 138 L CB -0.582 41.511 42.059 0.056 0.000 0.891 138 L HN 0.193 nan 8.230 nan 0.000 0.431 139 K N -0.047 120.305 120.400 -0.080 0.000 2.057 139 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 139 K C 1.983 178.436 176.600 -0.245 0.000 1.050 139 K CA 1.206 57.413 56.287 -0.134 0.000 0.935 139 K CB -0.429 32.001 32.500 -0.117 0.000 0.715 139 K HN 0.369 nan 8.250 nan 0.000 0.439 140 Q N 0.280 119.946 119.800 -0.222 0.000 2.112 140 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 140 Q C 0.947 176.600 176.000 -0.579 0.000 0.987 140 Q CA 1.426 57.004 55.803 -0.375 0.000 0.858 140 Q CB 0.076 28.617 28.738 -0.329 0.000 0.905 140 Q HN 0.457 nan 8.270 nan 0.000 0.420 141 H N -1.289 117.678 119.070 -0.172 0.000 2.505 141 H HA 0.076 4.631 4.556 -0.000 0.000 0.289 141 H C -0.419 174.910 175.328 0.002 0.000 1.052 141 H CA 0.453 56.471 56.048 -0.050 0.000 1.156 141 H CB 0.202 30.011 29.762 0.078 0.000 1.507 141 H HN 0.478 nan 8.280 nan 0.000 0.548 142 H N -0.663 118.455 119.070 0.079 0.000 2.820 142 H HA -0.147 4.408 4.556 -0.000 0.000 0.295 142 H C 1.223 176.577 175.328 0.043 0.000 1.187 142 H CA 0.487 56.563 56.048 0.046 0.000 1.144 142 H CB -1.880 27.900 29.762 0.030 0.000 1.354 142 H HN 0.337 nan 8.280 nan 0.000 0.395 143 L N -0.188 121.100 121.223 0.109 0.000 2.478 143 L HA -0.023 4.317 4.340 -0.000 0.000 0.223 143 L C 1.929 178.816 176.870 0.029 0.000 1.140 143 L CA 0.666 55.544 54.840 0.062 0.000 0.842 143 L CB -0.033 42.059 42.059 0.056 0.000 0.953 143 L HN 0.411 nan 8.230 nan 0.000 0.452 144 L N -1.257 119.990 121.223 0.040 0.000 2.375 144 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 144 L C 1.609 178.506 176.870 0.046 0.000 1.108 144 L CA 0.282 55.142 54.840 0.034 0.000 0.830 144 L CB -0.296 41.796 42.059 0.055 0.000 0.959 144 L HN 0.167 nan 8.230 nan 0.000 0.457 145 D N -0.125 120.318 120.400 0.072 0.000 2.213 145 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 145 D C 0.809 177.134 176.300 0.042 0.000 0.961 145 D CA 1.157 55.197 54.000 0.067 0.000 0.853 145 D CB 0.133 40.994 40.800 0.102 0.000 0.967 145 D HN 0.123 nan 8.370 nan 0.000 0.496 146 D N -0.311 120.112 120.400 0.039 0.000 2.755 146 D HA 0.138 4.777 4.640 -0.000 0.000 0.257 146 D C -0.717 175.589 176.300 0.010 0.000 1.291 146 D CA -0.109 53.903 54.000 0.020 0.000 0.836 146 D CB 0.290 41.098 40.800 0.015 0.000 1.059 146 D HN -0.153 nan 8.370 nan 0.000 0.486 147 T N -1.903 112.658 114.554 0.012 0.000 2.812 147 T HA 0.224 4.574 4.350 -0.000 0.000 0.294 147 T C 0.095 174.816 174.700 0.035 0.000 1.159 147 T CA -0.585 61.521 62.100 0.009 0.000 1.008 147 T CB 1.470 70.331 68.868 -0.012 0.000 1.289 147 T HN -0.219 nan 8.240 nan 0.000 0.514 148 D N 0.068 120.500 120.400 0.054 0.000 2.259 148 D HA 0.206 4.845 4.640 -0.000 0.000 0.216 148 D C 0.217 176.606 176.300 0.149 0.000 0.961 148 D CA 0.969 55.059 54.000 0.151 0.000 0.878 148 D CB 0.447 41.353 40.800 0.177 0.000 1.009 148 D HN 0.236 nan 8.370 nan 0.000 0.490 149 V N 1.426 121.358 119.914 0.030 0.000 2.638 149 V HA 0.340 4.459 4.120 -0.000 0.000 0.306 149 V C -0.374 175.694 176.094 -0.044 0.000 1.052 149 V CA -0.790 61.481 62.300 -0.048 0.000 0.885 149 V CB 2.832 34.443 31.823 -0.354 0.000 0.999 149 V HN -0.248 nan 8.190 nan 0.000 0.424 150 V N 5.974 125.876 119.914 -0.019 0.000 2.495 150 V HA 0.573 4.692 4.120 -0.000 0.000 0.298 150 V C -0.416 175.703 176.094 0.043 0.000 1.031 150 V CA -0.431 61.834 62.300 -0.059 0.000 0.871 150 V CB 1.957 33.708 31.823 -0.120 0.000 0.988 150 V HN 0.704 nan 8.190 nan 0.000 0.432 151 I N 4.824 125.386 120.570 -0.013 0.000 2.411 151 I HA 0.432 4.601 4.170 -0.000 0.000 0.284 151 I C -0.962 175.133 176.117 -0.036 0.000 1.012 151 I CA -0.233 61.135 61.300 0.113 0.000 1.119 151 I CB 1.477 39.573 38.000 0.160 0.000 1.261 151 I HN 0.412 nan 8.210 nan 0.000 0.448 152 F N 4.078 124.094 119.950 0.109 0.000 2.410 152 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 152 F C 0.558 176.360 175.800 0.004 0.000 1.106 152 F CA -0.230 57.800 58.000 0.049 0.000 1.163 152 F CB 0.698 39.719 39.000 0.034 0.000 1.129 152 F HN 0.388 nan 8.300 nan 0.000 0.516 153 D N 3.876 124.367 120.400 0.151 0.000 2.461 153 D HA 0.436 5.076 4.640 -0.000 0.000 0.240 153 D C -1.350 174.951 176.300 0.003 0.000 1.094 153 D CA -0.242 53.792 54.000 0.055 0.000 0.868 153 D CB 1.010 41.851 40.800 0.068 0.000 1.062 153 D HN 0.187 nan 8.370 nan 0.000 0.530 154 V N 4.346 124.156 119.914 -0.173 0.000 2.540 154 V HA 0.328 4.448 4.120 -0.000 0.000 0.302 154 V C 0.564 176.544 176.094 -0.190 0.000 1.035 154 V CA -1.218 60.941 62.300 -0.235 0.000 0.873 154 V CB 1.709 33.129 31.823 -0.671 0.000 0.992 154 V HN 0.578 nan 8.190 nan 0.000 0.428 155 L N 3.547 124.727 121.223 -0.072 0.000 2.559 155 L HA 0.356 4.695 4.340 -0.000 0.000 0.282 155 L C 1.055 177.860 176.870 -0.109 0.000 1.232 155 L CA 1.149 55.883 54.840 -0.177 0.000 0.885 155 L CB 0.650 42.434 42.059 -0.457 0.000 1.131 155 L HN 0.903 nan 8.230 nan 0.000 0.498 156 G N 3.007 111.795 108.800 -0.020 0.000 4.165 156 G HA2 0.043 4.003 3.960 -0.000 0.000 0.287 156 G HA3 0.043 4.003 3.960 -0.000 0.000 0.287 156 G C 0.579 175.485 174.900 0.009 0.000 1.019 156 G CA 0.049 45.220 45.100 0.119 0.000 0.806 156 G HN 0.774 nan 8.290 nan 0.000 0.447 157 D N 0.444 120.807 120.400 -0.060 0.000 2.219 157 D HA -0.041 4.598 4.640 -0.000 0.000 0.205 157 D C 1.336 177.617 176.300 -0.031 0.000 0.970 157 D CA 1.344 55.320 54.000 -0.040 0.000 0.851 157 D CB 0.568 41.335 40.800 -0.054 0.000 0.943 157 D HN 0.403 nan 8.370 nan 0.000 0.488 158 V N -2.316 117.556 119.914 -0.070 0.000 3.040 158 V HA 0.622 4.742 4.120 -0.000 0.000 0.312 158 V C -0.493 175.599 176.094 -0.003 0.000 1.115 158 V CA -0.938 61.348 62.300 -0.023 0.000 0.998 158 V CB 2.716 34.542 31.823 0.005 0.000 1.042 158 V HN -0.240 nan 8.190 nan 0.000 0.433 159 V N 2.379 122.314 119.914 0.034 0.000 2.385 159 V HA 0.689 4.809 4.120 -0.000 0.000 0.277 159 V C -0.141 176.004 176.094 0.084 0.000 1.012 159 V CA 0.158 62.496 62.300 0.065 0.000 0.832 159 V CB 0.381 32.159 31.823 -0.075 0.000 1.028 159 V HN 1.457 nan 8.190 nan 0.000 0.436 160 C N 1.085 120.492 119.300 0.179 0.000 3.275 160 C HA 0.943 5.403 4.460 -0.000 0.000 0.340 160 C C 0.945 176.036 174.990 0.168 0.000 1.366 160 C CA -0.284 58.817 59.018 0.138 0.000 1.227 160 C CB 1.032 28.841 27.740 0.115 0.000 1.512 160 C HN 1.699 nan 8.230 nan 0.000 0.461 161 G N 1.067 109.917 108.800 0.084 0.000 2.594 161 G HA2 0.140 4.100 3.960 -0.000 0.000 0.297 161 G HA3 0.140 4.100 3.960 -0.000 0.000 0.297 161 G C 1.113 175.999 174.900 -0.022 0.000 1.273 161 G CA 1.172 46.291 45.100 0.032 0.000 0.974 161 G HN 2.528 nan 8.290 nan 0.000 0.552 162 G N -1.142 107.579 108.800 -0.133 0.000 2.462 162 G HA2 0.062 4.021 3.960 -0.000 0.000 0.220 162 G HA3 0.062 4.021 3.960 -0.000 0.000 0.220 162 G C 1.607 176.394 174.900 -0.188 0.000 1.121 162 G CA 1.618 46.590 45.100 -0.213 0.000 0.758 162 G HN 0.482 nan 8.290 nan 0.000 0.559 163 F N 1.420 121.400 119.950 0.049 0.000 2.333 163 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 163 F C 2.756 178.641 175.800 0.142 0.000 1.083 163 F CA 0.607 58.665 58.000 0.097 0.000 1.395 163 F CB -0.142 38.934 39.000 0.127 0.000 1.056 163 F HN 0.236 nan 8.300 nan 0.000 0.529 164 A N -0.475 122.465 122.820 0.199 0.000 2.178 164 A HA 0.357 4.676 4.320 -0.000 0.000 0.211 164 A C 2.298 179.865 177.584 -0.028 0.000 1.157 164 A CA 0.762 52.848 52.037 0.081 0.000 0.780 164 A CB -0.853 18.153 19.000 0.009 0.000 0.828 164 A HN 0.220 nan 8.150 nan 0.000 0.476 165 A N 1.242 124.033 122.820 -0.049 0.000 1.908 165 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 165 A C 0.095 177.587 177.584 -0.154 0.000 1.181 165 A CA 1.825 53.795 52.037 -0.112 0.000 0.627 165 A CB -1.548 17.401 19.000 -0.084 0.000 0.818 165 A HN 0.423 nan 8.150 nan 0.000 0.445 166 P HA -0.135 nan 4.420 nan 0.000 0.219 166 P C 1.186 178.299 177.300 -0.313 0.000 1.146 166 P CA 0.826 63.563 63.100 -0.605 0.000 0.808 166 P CB -0.150 31.099 31.700 -0.751 0.000 0.779 167 L N -1.036 120.096 121.223 -0.151 0.000 2.362 167 L HA -0.127 4.213 4.340 -0.000 0.000 0.219 167 L C 2.117 178.808 176.870 -0.299 0.000 1.134 167 L CA 1.134 55.889 54.840 -0.142 0.000 0.807 167 L CB -0.799 41.182 42.059 -0.131 0.000 0.927 167 L HN 0.054 nan 8.230 nan 0.000 0.447 168 Q N -1.116 118.383 119.800 -0.502 0.000 2.472 168 Q HA -0.046 4.294 4.340 -0.000 0.000 0.208 168 Q C 1.092 176.657 176.000 -0.725 0.000 0.958 168 Q CA 0.577 55.849 55.803 -0.884 0.000 0.932 168 Q CB 0.256 28.345 28.738 -1.082 0.000 1.007 168 Q HN 0.628 nan 8.270 nan 0.000 0.508 169 H N -1.660 117.319 119.070 -0.152 0.000 3.457 169 H HA 0.327 4.883 4.556 -0.000 0.000 0.255 169 H C 0.223 175.553 175.328 0.004 0.000 1.082 169 H CA 0.144 56.170 56.048 -0.037 0.000 1.189 169 H CB 0.701 30.456 29.762 -0.012 0.000 1.511 169 H HN 0.077 nan 8.280 nan 0.000 0.527 170 A N 1.346 124.201 122.820 0.058 0.000 2.371 170 A HA 0.097 4.417 4.320 -0.000 0.000 0.257 170 A C 0.763 178.355 177.584 0.013 0.000 1.089 170 A CA -0.206 51.872 52.037 0.068 0.000 0.794 170 A CB 0.666 19.725 19.000 0.098 0.000 1.029 170 A HN 0.148 nan 8.150 nan 0.000 0.488 171 D N -0.119 120.243 120.400 -0.063 0.000 2.162 171 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 171 D C -0.030 176.260 176.300 -0.016 0.000 0.964 171 D CA 1.175 55.127 54.000 -0.080 0.000 0.847 171 D CB 0.293 40.977 40.800 -0.193 0.000 0.988 171 D HN 0.518 nan 8.370 nan 0.000 0.480 172 Q N -0.164 119.643 119.800 0.012 0.000 2.331 172 Q HA 0.629 4.969 4.340 -0.000 0.000 0.272 172 Q C -1.142 175.021 176.000 0.271 0.000 1.062 172 Q CA -0.612 55.296 55.803 0.175 0.000 0.806 172 Q CB 2.787 31.718 28.738 0.321 0.000 1.312 172 Q HN -0.028 nan 8.270 nan 0.000 0.431 173 A N 1.974 124.943 122.820 0.249 0.000 2.304 173 A HA 0.736 5.056 4.320 -0.000 0.000 0.323 173 A C -0.545 177.218 177.584 0.298 0.000 1.195 173 A CA -0.503 51.706 52.037 0.288 0.000 0.826 173 A CB 0.929 20.057 19.000 0.213 0.000 1.184 173 A HN 0.389 nan 8.150 nan 0.000 0.496 174 V N 3.168 123.274 119.914 0.320 0.000 2.495 174 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 174 V C -0.340 175.920 176.094 0.277 0.000 1.031 174 V CA -0.522 61.935 62.300 0.263 0.000 0.871 174 V CB 1.706 33.659 31.823 0.217 0.000 0.988 174 V HN 0.654 nan 8.190 nan 0.000 0.432 175 V N 5.240 125.314 119.914 0.266 0.000 2.435 175 V HA 0.456 4.576 4.120 -0.000 0.000 0.290 175 V C -0.070 176.127 176.094 0.171 0.000 1.030 175 V CA -0.662 61.779 62.300 0.236 0.000 0.881 175 V CB 1.848 33.819 31.823 0.246 0.000 0.983 175 V HN 0.608 nan 8.190 nan 0.000 0.445 176 V N 4.094 124.088 119.914 0.132 0.000 2.465 176 V HA 0.664 4.784 4.120 -0.000 0.000 0.279 176 V C 0.305 176.432 176.094 0.055 0.000 1.045 176 V CA 0.120 62.476 62.300 0.093 0.000 0.938 176 V CB 1.467 33.342 31.823 0.087 0.000 0.986 176 V HN 1.014 nan 8.190 nan 0.000 0.467 177 T N 2.812 117.389 114.554 0.038 0.000 2.816 177 T HA 0.817 5.167 4.350 -0.000 0.000 0.299 177 T C -0.538 174.161 174.700 -0.003 0.000 1.230 177 T CA 0.392 62.486 62.100 -0.009 0.000 1.007 177 T CB 1.957 70.796 68.868 -0.047 0.000 1.289 177 T HN 1.023 nan 8.240 nan 0.000 0.508 178 A N 1.324 124.125 122.820 -0.031 0.000 2.726 178 A HA 0.702 5.022 4.320 -0.000 0.000 0.248 178 A C 0.580 178.134 177.584 -0.050 0.000 1.249 178 A CA -0.524 51.501 52.037 -0.020 0.000 0.846 178 A CB 0.480 19.473 19.000 -0.011 0.000 1.391 178 A HN 0.747 nan 8.150 nan 0.000 0.497 179 N N 1.152 119.827 118.700 -0.042 0.000 2.398 179 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 179 N C -0.409 175.065 175.510 -0.059 0.000 1.122 179 N CA 0.382 53.402 53.050 -0.049 0.000 0.866 179 N CB 0.030 38.498 38.487 -0.033 0.000 0.970 179 N HN 0.783 nan 8.380 nan 0.000 0.462 180 D N -0.479 119.882 120.400 -0.064 0.000 2.344 180 D HA -0.071 4.569 4.640 -0.000 0.000 0.244 180 D C 1.025 177.269 176.300 -0.093 0.000 1.134 180 D CA -0.552 53.410 54.000 -0.064 0.000 0.930 180 D CB 1.038 41.806 40.800 -0.052 0.000 1.175 180 D HN -0.066 nan 8.370 nan 0.000 0.437 181 F N 0.840 120.642 119.950 -0.247 0.000 2.102 181 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 181 F C 1.740 177.416 175.800 -0.206 0.000 1.105 181 F CA 1.727 59.551 58.000 -0.292 0.000 1.239 181 F CB 0.011 38.675 39.000 -0.560 0.000 0.991 181 F HN 0.224 nan 8.300 nan 0.000 0.474 182 D N -0.253 120.117 120.400 -0.049 0.000 2.144 182 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 182 D C 2.538 178.762 176.300 -0.128 0.000 0.984 182 D CA 1.740 55.703 54.000 -0.061 0.000 0.834 182 D CB -0.620 40.188 40.800 0.015 0.000 0.955 182 D HN 0.429 nan 8.370 nan 0.000 0.465 183 S N -0.027 115.590 115.700 -0.138 0.000 2.395 183 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 183 S C 2.218 176.674 174.600 -0.239 0.000 1.027 183 S CA 0.273 58.391 58.200 -0.136 0.000 0.965 183 S CB -0.463 62.682 63.200 -0.092 0.000 0.812 183 S HN 0.217 nan 8.310 nan 0.000 0.482 184 I N 0.045 120.406 120.570 -0.348 0.000 2.353 184 I HA -0.090 4.079 4.170 -0.000 0.000 0.248 184 I C 2.501 178.245 176.117 -0.621 0.000 1.119 184 I CA 1.450 62.415 61.300 -0.558 0.000 1.417 184 I CB -0.401 37.265 38.000 -0.558 0.000 1.078 184 I HN 0.276 nan 8.210 nan 0.000 0.421 185 Y N 1.672 121.541 120.300 -0.718 0.000 2.181 185 Y HA -0.299 4.251 4.550 -0.000 0.000 0.288 185 Y C 2.566 178.243 175.900 -0.373 0.000 1.146 185 Y CA 1.649 59.368 58.100 -0.635 0.000 1.164 185 Y CB -0.235 37.746 38.460 -0.799 0.000 0.982 185 Y HN 0.122 nan 8.280 nan 0.000 0.515 186 A N 0.368 123.117 122.820 -0.119 0.000 1.902 186 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 186 A C 2.411 179.882 177.584 -0.189 0.000 1.181 186 A CA 1.905 53.881 52.037 -0.102 0.000 0.623 186 A CB -0.974 18.000 19.000 -0.043 0.000 0.818 186 A HN 0.683 nan 8.150 nan 0.000 0.443 187 M N 0.033 119.478 119.600 -0.258 0.000 2.108 187 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 187 M C 2.068 178.174 176.300 -0.323 0.000 1.066 187 M CA 2.362 57.496 55.300 -0.277 0.000 1.107 187 M CB -0.462 31.923 32.600 -0.358 0.000 1.356 187 M HN 0.626 nan 8.290 nan 0.000 0.406 188 N N 0.190 118.645 118.700 -0.408 0.000 2.104 188 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 188 N C 1.727 177.095 175.510 -0.236 0.000 1.024 188 N CA 1.620 54.529 53.050 -0.235 0.000 0.853 188 N CB -0.082 38.261 38.487 -0.239 0.000 1.008 188 N HN 0.504 nan 8.380 nan 0.000 0.424 189 R N 0.181 120.513 120.500 -0.280 0.000 2.115 189 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 189 R C 2.380 178.581 176.300 -0.164 0.000 1.100 189 R CA 0.726 56.700 56.100 -0.209 0.000 0.980 189 R CB -0.142 30.043 30.300 -0.191 0.000 0.875 189 R HN 0.328 nan 8.270 nan 0.000 0.445 190 I N 0.749 121.218 120.570 -0.169 0.000 2.226 190 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 190 I C 2.235 178.243 176.117 -0.182 0.000 1.100 190 I CA 1.311 62.507 61.300 -0.174 0.000 1.374 190 I CB -0.233 37.689 38.000 -0.129 0.000 1.057 190 I HN 0.112 nan 8.210 nan 0.000 0.413 191 I N 0.863 121.312 120.570 -0.202 0.000 2.118 191 I HA -0.366 3.803 4.170 -0.000 0.000 0.241 191 I C 2.823 178.856 176.117 -0.140 0.000 1.070 191 I CA 1.647 62.819 61.300 -0.213 0.000 1.327 191 I CB -0.530 37.265 38.000 -0.341 0.000 1.034 191 I HN 0.224 nan 8.210 nan 0.000 0.405 192 A N 0.598 123.340 122.820 -0.129 0.000 1.908 192 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 192 A C 2.529 180.065 177.584 -0.080 0.000 1.181 192 A CA 2.023 54.008 52.037 -0.088 0.000 0.627 192 A CB -0.883 18.068 19.000 -0.082 0.000 0.818 192 A HN 0.473 nan 8.150 nan 0.000 0.445 193 A N -0.621 122.135 122.820 -0.107 0.000 1.902 193 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 193 A C 2.241 179.756 177.584 -0.114 0.000 1.181 193 A CA 1.832 53.802 52.037 -0.111 0.000 0.623 193 A CB -0.938 17.969 19.000 -0.155 0.000 0.818 193 A HN 0.409 nan 8.150 nan 0.000 0.443 194 V N 0.054 119.888 119.914 -0.133 0.000 2.295 194 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 194 V C 2.612 178.684 176.094 -0.035 0.000 1.049 194 V CA 2.194 64.436 62.300 -0.097 0.000 1.024 194 V CB -0.985 30.795 31.823 -0.072 0.000 0.648 194 V HN 0.632 nan 8.190 nan 0.000 0.447 195 Q N -0.179 119.604 119.800 -0.028 0.000 2.170 195 Q HA -0.170 4.169 4.340 -0.000 0.000 0.203 195 Q C 2.421 178.423 176.000 0.003 0.000 0.976 195 Q CA 1.610 57.412 55.803 -0.002 0.000 0.858 195 Q CB -0.401 28.335 28.738 -0.004 0.000 0.907 195 Q HN 0.688 nan 8.270 nan 0.000 0.433 196 A N 1.475 124.290 122.820 -0.009 0.000 1.902 196 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 196 A C 1.959 179.563 177.584 0.034 0.000 1.181 196 A CA 1.272 53.312 52.037 0.005 0.000 0.623 196 A CB -0.157 18.839 19.000 -0.006 0.000 0.818 196 A HN 0.064 nan 8.150 nan 0.000 0.443 197 K N 0.305 120.723 120.400 0.030 0.000 2.155 197 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 197 K C 2.059 178.749 176.600 0.151 0.000 1.052 197 K CA 1.176 57.520 56.287 0.095 0.000 0.948 197 K CB -0.667 31.827 32.500 -0.010 0.000 0.728 197 K HN 0.418 nan 8.250 nan 0.000 0.448 198 S N 1.453 117.198 115.700 0.076 0.000 2.440 198 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 198 S C 1.657 176.284 174.600 0.044 0.000 1.010 198 S CA 1.094 59.333 58.200 0.066 0.000 0.972 198 S CB -0.053 63.173 63.200 0.043 0.000 0.774 198 S HN 0.332 nan 8.310 nan 0.000 0.501 199 K N 1.025 121.446 120.400 0.036 0.000 2.211 199 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 199 K C 1.047 177.621 176.600 -0.043 0.000 1.050 199 K CA 0.847 57.135 56.287 0.001 0.000 0.945 199 K CB -0.008 32.494 32.500 0.003 0.000 0.732 199 K HN 0.284 nan 8.250 nan 0.000 0.451 200 N N -1.173 117.492 118.700 -0.057 0.000 2.166 200 N HA 0.080 4.819 4.740 -0.000 0.000 0.213 200 N C -0.686 174.458 175.510 -0.611 0.000 1.222 200 N CA 0.218 53.088 53.050 -0.301 0.000 0.900 200 N CB 0.883 39.168 38.487 -0.336 0.000 1.055 200 N HN 0.020 nan 8.380 nan 0.000 0.515 201 Y N 0.557 120.828 120.300 -0.048 0.000 2.581 201 Y HA 0.210 4.760 4.550 -0.000 0.000 0.345 201 Y C 1.258 177.130 175.900 -0.046 0.000 1.036 201 Y CA -1.092 56.971 58.100 -0.063 0.000 1.042 201 Y CB 1.412 39.820 38.460 -0.087 0.000 1.289 201 Y HN -0.227 nan 8.280 nan 0.000 0.471 202 K N -0.023 120.445 120.400 0.113 0.000 2.365 202 K HA 0.045 4.364 4.320 -0.000 0.000 0.199 202 K C 0.504 177.134 176.600 0.050 0.000 1.045 202 K CA 0.510 56.828 56.287 0.051 0.000 0.962 202 K CB 0.030 32.547 32.500 0.029 0.000 0.759 202 K HN 0.331 nan 8.250 nan 0.000 0.469 203 V N 2.729 122.682 119.914 0.065 0.000 2.720 203 V HA -0.013 4.107 4.120 -0.000 0.000 0.307 203 V C -0.246 175.883 176.094 0.058 0.000 1.071 203 V CA 0.232 62.563 62.300 0.052 0.000 1.199 203 V CB 0.266 32.112 31.823 0.040 0.000 0.900 203 V HN 0.388 nan 8.190 nan 0.000 0.494 204 R N 4.772 125.313 120.500 0.068 0.000 2.888 204 R HA 0.555 4.895 4.340 -0.000 0.000 0.266 204 R C -1.084 175.287 176.300 0.118 0.000 1.020 204 R CA -0.987 55.162 56.100 0.082 0.000 0.963 204 R CB 1.547 31.890 30.300 0.073 0.000 1.197 204 R HN 0.710 nan 8.270 nan 0.000 0.481 205 L N 1.345 122.656 121.223 0.145 0.000 2.319 205 L HA 0.251 4.591 4.340 -0.000 0.000 0.280 205 L C 1.328 178.299 176.870 0.169 0.000 1.099 205 L CA -0.020 54.949 54.840 0.215 0.000 0.828 205 L CB 1.393 43.660 42.059 0.347 0.000 1.150 205 L HN 0.806 nan 8.230 nan 0.000 0.442 206 A N 2.909 125.821 122.820 0.154 0.000 1.911 206 A HA 0.564 4.884 4.320 -0.000 0.000 0.212 206 A C 0.993 178.522 177.584 -0.090 0.000 1.189 206 A CA 0.991 53.076 52.037 0.079 0.000 0.639 206 A CB -0.119 18.969 19.000 0.148 0.000 0.839 206 A HN 0.897 nan 8.150 nan 0.000 0.449 207 G N -2.381 106.310 108.800 -0.182 0.000 2.320 207 G HA2 0.325 4.284 3.960 -0.000 0.000 0.274 207 G HA3 0.325 4.284 3.960 -0.000 0.000 0.274 207 G C -0.499 174.223 174.900 -0.296 0.000 1.324 207 G CA -0.201 44.472 45.100 -0.712 0.000 0.957 207 G HN 1.507 nan 8.290 nan 0.000 0.481 208 C N -1.022 118.122 119.300 -0.260 0.000 2.667 208 C HA 0.896 5.356 4.460 -0.000 0.000 0.323 208 C C 0.093 175.100 174.990 0.029 0.000 1.214 208 C CA -1.044 58.005 59.018 0.053 0.000 1.721 208 C CB 1.115 28.989 27.740 0.223 0.000 2.275 208 C HN 0.988 nan 8.230 nan 0.000 0.491 209 V N 2.691 122.647 119.914 0.070 0.000 2.328 209 V HA 0.596 4.716 4.120 -0.000 0.000 0.278 209 V C 0.850 176.987 176.094 0.071 0.000 1.021 209 V CA 0.023 62.359 62.300 0.062 0.000 0.838 209 V CB 0.863 32.731 31.823 0.074 0.000 0.999 209 V HN 1.252 nan 8.190 nan 0.000 0.447 210 A N 4.691 127.558 122.820 0.078 0.000 2.396 210 A HA 0.535 4.855 4.320 -0.000 0.000 0.279 210 A C 0.061 177.737 177.584 0.153 0.000 1.165 210 A CA -0.015 52.078 52.037 0.093 0.000 0.824 210 A CB -0.250 18.778 19.000 0.046 0.000 1.100 210 A HN 0.845 nan 8.150 nan 0.000 0.516 211 N N 1.087 119.846 118.700 0.099 0.000 2.258 211 N HA 0.479 5.219 4.740 -0.000 0.000 0.299 211 N C -0.056 175.489 175.510 0.059 0.000 1.047 211 N CA -0.576 52.517 53.050 0.072 0.000 0.814 211 N CB 0.993 39.516 38.487 0.061 0.000 1.413 211 N HN 0.658 nan 8.380 nan 0.000 0.478 212 R N 1.066 121.589 120.500 0.038 0.000 3.322 212 R HA -0.155 4.185 4.340 -0.000 0.000 0.266 212 R C -1.480 174.847 176.300 0.045 0.000 1.072 212 R CA 0.978 57.094 56.100 0.026 0.000 0.715 212 R CB -2.062 28.250 30.300 0.020 0.000 1.199 212 R HN 0.725 nan 8.270 nan 0.000 0.421 213 S N -2.011 113.746 115.700 0.095 0.000 2.556 213 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 213 S C 0.668 175.390 174.600 0.203 0.000 1.135 213 S CA -1.149 57.117 58.200 0.111 0.000 0.858 213 S CB 2.053 65.300 63.200 0.079 0.000 1.114 213 S HN 0.290 nan 8.310 nan 0.000 0.468 214 R N 0.602 121.171 120.500 0.115 0.000 2.066 214 R HA 0.222 4.562 4.340 -0.000 0.000 0.232 214 R C 1.065 177.456 176.300 0.152 0.000 1.131 214 R CA 1.594 57.765 56.100 0.118 0.000 0.955 214 R CB -0.304 30.027 30.300 0.051 0.000 0.851 214 R HN 0.823 nan 8.270 nan 0.000 0.432 215 A N -0.611 122.218 122.820 0.016 0.000 2.486 215 A HA 0.420 4.740 4.320 -0.000 0.000 0.277 215 A C -0.070 177.361 177.584 -0.255 0.000 1.282 215 A CA -0.335 51.625 52.037 -0.127 0.000 0.784 215 A CB 1.413 20.377 19.000 -0.060 0.000 1.350 215 A HN 0.191 nan 8.150 nan 0.000 0.454 216 T N -2.198 112.205 114.554 -0.252 0.000 3.442 216 T HA 0.185 4.535 4.350 -0.000 0.000 0.295 216 T C 0.406 175.050 174.700 -0.094 0.000 1.007 216 T CA 0.514 62.485 62.100 -0.214 0.000 0.962 216 T CB -0.221 68.475 68.868 -0.287 0.000 1.187 216 T HN 0.674 nan 8.240 nan 0.000 0.490 217 D N 2.063 122.425 120.400 -0.063 0.000 2.092 217 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 217 D C 1.525 177.826 176.300 0.001 0.000 0.994 217 D CA 1.316 55.301 54.000 -0.025 0.000 0.828 217 D CB -0.087 40.704 40.800 -0.015 0.000 0.963 217 D HN 0.370 nan 8.370 nan 0.000 0.450 218 E N 0.467 120.668 120.200 0.002 0.000 2.072 218 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 218 E C 2.629 179.260 176.600 0.052 0.000 0.982 218 E CA 0.377 56.792 56.400 0.025 0.000 0.803 218 E CB -0.310 29.394 29.700 0.006 0.000 0.755 218 E HN 0.257 nan 8.360 nan 0.000 0.453 219 V N 2.409 122.337 119.914 0.023 0.000 2.332 219 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 219 V C 1.834 178.007 176.094 0.132 0.000 1.055 219 V CA 2.081 64.418 62.300 0.063 0.000 1.038 219 V CB -0.450 31.380 31.823 0.012 0.000 0.651 219 V HN 0.119 nan 8.190 nan 0.000 0.450 220 D N -0.526 119.911 120.400 0.063 0.000 2.149 220 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 220 D C 2.416 178.755 176.300 0.065 0.000 0.972 220 D CA 0.857 54.890 54.000 0.054 0.000 0.835 220 D CB -0.226 40.578 40.800 0.008 0.000 0.966 220 D HN 0.371 nan 8.370 nan 0.000 0.476 221 R N -0.265 120.278 120.500 0.071 0.000 2.081 221 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 221 R C 2.264 178.611 176.300 0.078 0.000 1.131 221 R CA 0.882 57.021 56.100 0.065 0.000 0.960 221 R CB -0.449 29.892 30.300 0.069 0.000 0.856 221 R HN 0.201 nan 8.270 nan 0.000 0.436 222 F N 0.697 120.641 119.950 -0.011 0.000 2.146 222 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 222 F C 2.196 177.991 175.800 -0.009 0.000 1.096 222 F CA 1.235 59.219 58.000 -0.027 0.000 1.275 222 F CB -0.368 38.604 39.000 -0.047 0.000 1.008 222 F HN -0.029 nan 8.300 nan 0.000 0.480 223 C N 1.005 120.369 119.300 0.106 0.000 2.429 223 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 223 C C 2.789 177.734 174.990 -0.074 0.000 1.262 223 C CA 1.469 60.520 59.018 0.054 0.000 1.733 223 C CB -1.157 26.678 27.740 0.159 0.000 2.010 223 C HN 0.540 nan 8.230 nan 0.000 0.483 224 K N 0.870 121.240 120.400 -0.049 0.000 2.057 224 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 224 K C 1.988 178.535 176.600 -0.087 0.000 1.049 224 K CA 1.847 58.107 56.287 -0.045 0.000 0.931 224 K CB -0.187 32.304 32.500 -0.015 0.000 0.714 224 K HN 0.355 nan 8.250 nan 0.000 0.440 225 E N 0.038 120.146 120.200 -0.153 0.000 2.106 225 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 225 E C 1.460 177.884 176.600 -0.293 0.000 0.984 225 E CA 1.942 58.241 56.400 -0.167 0.000 0.806 225 E CB -0.033 29.561 29.700 -0.177 0.000 0.750 225 E HN 0.487 nan 8.360 nan 0.000 0.458 226 T N -2.473 111.748 114.554 -0.555 0.000 3.069 226 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 226 T C 0.281 174.694 174.700 -0.478 0.000 1.053 226 T CA 0.154 61.724 62.100 -0.884 0.000 0.964 226 T CB -0.148 68.084 68.868 -1.059 0.000 1.005 226 T HN 0.100 nan 8.240 nan 0.000 0.532 227 N N 0.768 119.369 118.700 -0.167 0.000 2.735 227 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 227 N C -0.521 175.041 175.510 0.086 0.000 1.083 227 N CA 0.447 53.497 53.050 -0.000 0.000 0.703 227 N CB -1.865 36.668 38.487 0.077 0.000 1.005 227 N HN 0.481 nan 8.380 nan 0.000 0.550 228 F N 0.868 120.735 119.950 -0.138 0.000 2.321 228 F HA 0.578 5.104 4.527 -0.000 0.000 0.318 228 F C 0.913 176.708 175.800 -0.008 0.000 1.129 228 F CA -1.071 56.897 58.000 -0.053 0.000 1.074 228 F CB 0.848 39.839 39.000 -0.016 0.000 1.432 228 F HN 0.042 nan 8.300 nan 0.000 0.502 229 R N 1.951 122.176 120.500 -0.459 0.000 2.574 229 R HA 0.373 4.712 4.340 -0.000 0.000 0.288 229 R C -1.355 174.731 176.300 -0.356 0.000 1.004 229 R CA -0.870 55.039 56.100 -0.318 0.000 0.895 229 R CB 1.342 31.482 30.300 -0.267 0.000 1.191 229 R HN 0.762 nan 8.270 nan 0.000 0.444 230 R N 5.033 125.444 120.500 -0.149 0.000 2.216 230 R HA 0.183 4.523 4.340 -0.000 0.000 0.332 230 R C 0.207 176.458 176.300 -0.082 0.000 1.056 230 R CA -0.119 55.925 56.100 -0.093 0.000 0.901 230 R CB 0.591 30.871 30.300 -0.034 0.000 1.039 230 R HN 0.754 nan 8.270 nan 0.000 0.456 231 L N 3.244 124.420 121.223 -0.078 0.000 2.307 231 L HA 0.292 4.632 4.340 -0.000 0.000 0.211 231 L C 0.636 177.493 176.870 -0.022 0.000 1.099 231 L CA 0.570 55.381 54.840 -0.048 0.000 0.816 231 L CB 0.106 42.142 42.059 -0.039 0.000 0.952 231 L HN 0.746 nan 8.230 nan 0.000 0.455 232 A N -1.760 121.056 122.820 -0.008 0.000 2.586 232 A HA 0.503 4.822 4.320 -0.000 0.000 0.291 232 A C -1.692 175.925 177.584 0.056 0.000 1.062 232 A CA -0.497 51.539 52.037 -0.002 0.000 0.666 232 A CB 0.988 19.964 19.000 -0.039 0.000 1.281 232 A HN 0.168 nan 8.150 nan 0.000 0.421 233 H N 0.870 119.886 119.070 -0.091 0.000 2.877 233 H HA 0.645 5.201 4.556 -0.000 0.000 0.347 233 H C -1.874 173.376 175.328 -0.131 0.000 1.042 233 H CA -0.743 55.254 56.048 -0.086 0.000 1.276 233 H CB 1.406 31.131 29.762 -0.062 0.000 1.681 233 H HN 0.679 nan 8.280 nan 0.000 0.521 234 M N 7.815 127.218 119.600 -0.329 0.000 2.125 234 M HA 0.386 4.866 4.480 -0.000 0.000 0.321 234 M C -2.787 173.269 176.300 -0.407 0.000 0.983 234 M CA -2.370 52.679 55.300 -0.419 0.000 0.934 234 M CB 1.357 33.788 32.600 -0.283 0.000 1.542 234 M HN 0.368 nan 8.290 nan 0.000 0.424 235 P HA 0.089 nan 4.420 nan 0.000 0.274 235 P C -0.991 176.244 177.300 -0.108 0.000 1.260 235 P CA -0.206 62.746 63.100 -0.246 0.000 0.793 235 P CB 0.406 31.981 31.700 -0.209 0.000 1.048 236 D N 0.907 121.280 120.400 -0.044 0.000 2.344 236 D HA 0.120 4.760 4.640 -0.000 0.000 0.253 236 D C -0.844 175.436 176.300 -0.034 0.000 1.255 236 D CA 0.350 54.335 54.000 -0.025 0.000 0.894 236 D CB -0.509 40.288 40.800 -0.006 0.000 1.067 236 D HN 0.175 nan 8.370 nan 0.000 0.492 237 L N 3.818 125.020 121.223 -0.035 0.000 2.313 237 L HA 0.243 4.583 4.340 -0.000 0.000 0.283 237 L C 1.284 178.139 176.870 -0.025 0.000 1.013 237 L CA -0.968 53.849 54.840 -0.038 0.000 0.816 237 L CB 1.908 43.937 42.059 -0.050 0.000 1.236 237 L HN 0.196 nan 8.230 nan 0.000 0.419 238 D N 2.298 122.683 120.400 -0.025 0.000 2.182 238 D HA -0.169 4.470 4.640 -0.000 0.000 0.201 238 D C 1.895 178.183 176.300 -0.021 0.000 0.986 238 D CA 1.556 55.544 54.000 -0.020 0.000 0.847 238 D CB 0.281 41.069 40.800 -0.020 0.000 0.942 238 D HN 0.717 nan 8.370 nan 0.000 0.467 239 A N 0.653 123.456 122.820 -0.028 0.000 1.972 239 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 239 A C 2.356 179.924 177.584 -0.027 0.000 1.169 239 A CA 0.693 52.711 52.037 -0.033 0.000 0.635 239 A CB -0.530 18.441 19.000 -0.048 0.000 0.810 239 A HN 0.188 nan 8.150 nan 0.000 0.446 240 I N -1.310 119.249 120.570 -0.018 0.000 2.202 240 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 240 I C 2.712 178.830 176.117 0.001 0.000 1.091 240 I CA 1.583 62.882 61.300 -0.002 0.000 1.368 240 I CB -0.345 37.667 38.000 0.020 0.000 1.058 240 I HN 0.352 nan 8.210 nan 0.000 0.410 241 R N 1.030 121.529 120.500 -0.001 0.000 2.081 241 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 241 R C 2.529 178.830 176.300 0.002 0.000 1.131 241 R CA 1.452 57.552 56.100 0.000 0.000 0.960 241 R CB -0.187 30.110 30.300 -0.004 0.000 0.856 241 R HN 0.181 nan 8.270 nan 0.000 0.436 242 R N 0.154 120.652 120.500 -0.003 0.000 2.081 242 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 242 R C 2.339 178.642 176.300 0.005 0.000 1.131 242 R CA 1.906 58.005 56.100 -0.002 0.000 0.960 242 R CB -0.182 30.113 30.300 -0.010 0.000 0.856 242 R HN 0.395 nan 8.270 nan 0.000 0.436 243 S N 0.351 116.049 115.700 -0.003 0.000 2.383 243 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 243 S C 1.979 176.598 174.600 0.032 0.000 1.030 243 S CA 1.312 59.508 58.200 -0.005 0.000 1.002 243 S CB -0.362 62.821 63.200 -0.029 0.000 0.829 243 S HN 0.262 nan 8.310 nan 0.000 0.467 244 R N 1.733 122.263 120.500 0.049 0.000 2.081 244 R HA 0.171 4.510 4.340 -0.000 0.000 0.235 244 R C 2.222 178.607 176.300 0.143 0.000 1.131 244 R CA 1.561 57.723 56.100 0.104 0.000 0.960 244 R CB -1.240 29.091 30.300 0.052 0.000 0.856 244 R HN 0.570 nan 8.270 nan 0.000 0.436 245 L N 0.104 121.372 121.223 0.075 0.000 2.083 245 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 245 L C 2.161 179.090 176.870 0.099 0.000 1.083 245 L CA 1.515 56.399 54.840 0.073 0.000 0.752 245 L CB -0.411 41.667 42.059 0.031 0.000 0.899 245 L HN 0.126 nan 8.230 nan 0.000 0.433 246 K N 1.027 121.467 120.400 0.066 0.000 2.459 246 K HA -0.047 4.272 4.320 -0.000 0.000 0.193 246 K C 0.267 176.879 176.600 0.020 0.000 1.030 246 K CA 0.310 56.618 56.287 0.036 0.000 1.026 246 K CB 0.008 32.511 32.500 0.004 0.000 0.809 246 K HN 0.097 nan 8.250 nan 0.000 0.504 247 K N 0.558 121.000 120.400 0.070 0.000 3.167 247 K HA -0.232 4.088 4.320 -0.000 0.000 0.272 247 K C -0.928 175.570 176.600 -0.170 0.000 1.137 247 K CA 1.200 57.428 56.287 -0.100 0.000 0.800 247 K CB -1.969 30.341 32.500 -0.318 0.000 1.253 247 K HN 0.418 nan 8.250 nan 0.000 0.497 248 K N -1.302 119.047 120.400 -0.085 0.000 2.522 248 K HA 0.509 4.829 4.320 -0.000 0.000 0.275 248 K C -0.111 176.418 176.600 -0.119 0.000 1.006 248 K CA -0.917 55.297 56.287 -0.122 0.000 0.890 248 K CB 1.471 33.903 32.500 -0.114 0.000 1.475 248 K HN 0.043 nan 8.250 nan 0.000 0.441 249 T N -1.817 112.617 114.554 -0.200 0.000 2.847 249 T HA 0.237 4.587 4.350 -0.000 0.000 0.279 249 T C 1.333 175.937 174.700 -0.160 0.000 0.984 249 T CA -0.931 61.060 62.100 -0.181 0.000 0.988 249 T CB 0.552 69.271 68.868 -0.249 0.000 1.040 249 T HN 0.576 nan 8.240 nan 0.000 0.528 250 L N -0.462 120.675 121.223 -0.144 0.000 2.127 250 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 250 L C 2.084 178.784 176.870 -0.284 0.000 1.089 250 L CA 1.359 56.074 54.840 -0.209 0.000 0.757 250 L CB -0.449 41.456 42.059 -0.256 0.000 0.899 250 L HN 0.676 nan 8.230 nan 0.000 0.434 251 F N -0.082 119.736 119.950 -0.220 0.000 2.699 251 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 251 F C 1.872 177.561 175.800 -0.186 0.000 1.154 251 F CA 0.790 58.678 58.000 -0.188 0.000 1.457 251 F CB -0.065 38.807 39.000 -0.212 0.000 1.106 251 F HN 0.160 nan 8.300 nan 0.000 0.585 252 E N -1.108 119.024 120.200 -0.113 0.000 2.562 252 E HA 0.123 4.473 4.350 -0.000 0.000 0.214 252 E C 0.498 177.062 176.600 -0.059 0.000 0.979 252 E CA -0.155 56.199 56.400 -0.076 0.000 1.002 252 E CB 0.375 29.993 29.700 -0.136 0.000 1.048 252 E HN 0.110 nan 8.360 nan 0.000 0.488 253 M N 1.739 121.290 119.600 -0.081 0.000 2.250 253 M HA 0.147 4.627 4.480 -0.000 0.000 0.344 253 M C -0.025 176.244 176.300 -0.052 0.000 1.150 253 M CA -0.274 54.986 55.300 -0.067 0.000 1.147 253 M CB 0.374 32.925 32.600 -0.081 0.000 1.498 253 M HN -0.101 nan 8.290 nan 0.000 0.461 254 D N 2.659 123.037 120.400 -0.037 0.000 2.525 254 D HA 0.015 4.655 4.640 -0.000 0.000 0.235 254 D C 0.129 176.407 176.300 -0.037 0.000 1.137 254 D CA 0.539 54.522 54.000 -0.029 0.000 0.868 254 D CB 0.574 41.361 40.800 -0.022 0.000 1.180 254 D HN 0.380 nan 8.370 nan 0.000 0.465 255 E N 1.446 121.627 120.200 -0.031 0.000 2.343 255 E HA 0.324 4.674 4.350 -0.000 0.000 0.269 255 E C -0.281 176.297 176.600 -0.036 0.000 1.047 255 E CA -0.231 56.147 56.400 -0.038 0.000 0.874 255 E CB 1.217 30.901 29.700 -0.027 0.000 1.033 255 E HN 0.338 nan 8.360 nan 0.000 0.409 256 D N -0.165 120.208 120.400 -0.044 0.000 2.738 256 D HA -0.040 4.599 4.640 -0.000 0.000 0.308 256 D C 0.207 176.480 176.300 -0.045 0.000 1.311 256 D CA -0.522 53.455 54.000 -0.039 0.000 0.799 256 D CB 0.904 41.681 40.800 -0.037 0.000 1.332 256 D HN 0.369 nan 8.370 nan 0.000 0.441 257 Q N -0.147 119.629 119.800 -0.040 0.000 2.096 257 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 257 Q C 0.501 176.468 176.000 -0.055 0.000 0.982 257 Q CA 1.984 57.762 55.803 -0.042 0.000 0.850 257 Q CB 0.118 28.835 28.738 -0.034 0.000 0.901 257 Q HN 0.386 nan 8.270 nan 0.000 0.422 258 D N -0.534 119.831 120.400 -0.058 0.000 2.097 258 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 258 D C 2.003 178.250 176.300 -0.090 0.000 0.984 258 D CA 1.089 55.046 54.000 -0.072 0.000 0.826 258 D CB -0.274 40.487 40.800 -0.065 0.000 0.973 258 D HN 0.118 nan 8.370 nan 0.000 0.460 259 V N 1.274 121.135 119.914 -0.088 0.000 2.332 259 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 259 V C 2.621 178.631 176.094 -0.141 0.000 1.055 259 V CA 1.209 63.441 62.300 -0.115 0.000 1.038 259 V CB -0.477 31.283 31.823 -0.105 0.000 0.651 259 V HN 0.200 nan 8.190 nan 0.000 0.450 260 L N -0.160 120.999 121.223 -0.107 0.000 2.056 260 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 260 L C 2.741 179.552 176.870 -0.099 0.000 1.078 260 L CA 1.547 56.329 54.840 -0.097 0.000 0.749 260 L CB -0.814 41.208 42.059 -0.061 0.000 0.901 260 L HN 0.356 nan 8.230 nan 0.000 0.433 261 A N 0.071 122.834 122.820 -0.094 0.000 1.902 261 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 261 A C 2.532 180.034 177.584 -0.137 0.000 1.181 261 A CA 1.768 53.745 52.037 -0.099 0.000 0.623 261 A CB -0.711 18.233 19.000 -0.094 0.000 0.818 261 A HN 0.402 nan 8.150 nan 0.000 0.443 262 A N -0.191 122.534 122.820 -0.158 0.000 1.877 262 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 262 A C 2.240 179.723 177.584 -0.167 0.000 1.186 262 A CA 1.576 53.492 52.037 -0.201 0.000 0.620 262 A CB -0.510 18.403 19.000 -0.145 0.000 0.822 262 A HN 0.547 nan 8.150 nan 0.000 0.443 263 R N -0.552 119.822 120.500 -0.209 0.000 2.096 263 R HA -0.158 4.181 4.340 -0.000 0.000 0.240 263 R C 2.482 178.774 176.300 -0.013 0.000 1.139 263 R CA 1.405 57.310 56.100 -0.325 0.000 0.952 263 R CB -0.547 29.444 30.300 -0.514 0.000 0.854 263 R HN 0.523 nan 8.270 nan 0.000 0.436 264 A N 0.929 123.723 122.820 -0.043 0.000 1.933 264 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 264 A C 2.040 179.611 177.584 -0.021 0.000 1.175 264 A CA 1.756 53.790 52.037 -0.005 0.000 0.628 264 A CB -0.358 18.624 19.000 -0.031 0.000 0.814 264 A HN 0.311 nan 8.150 nan 0.000 0.444 265 E N -1.051 119.091 120.200 -0.096 0.000 2.072 265 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 265 E C 1.622 178.142 176.600 -0.134 0.000 0.985 265 E CA 1.388 57.692 56.400 -0.159 0.000 0.801 265 E CB -0.468 29.061 29.700 -0.285 0.000 0.750 265 E HN 0.656 nan 8.360 nan 0.000 0.452 266 Y N 0.194 120.485 120.300 -0.015 0.000 2.181 266 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 266 Y C 2.172 178.063 175.900 -0.015 0.000 1.146 266 Y CA 0.941 59.054 58.100 0.022 0.000 1.164 266 Y CB -0.264 38.287 38.460 0.151 0.000 0.982 266 Y HN 0.137 nan 8.280 nan 0.000 0.515 267 I N -0.103 120.587 120.570 0.200 0.000 2.179 267 I HA -0.321 3.848 4.170 -0.000 0.000 0.242 267 I C 2.560 178.657 176.117 -0.034 0.000 1.088 267 I CA 1.514 62.844 61.300 0.050 0.000 1.357 267 I CB -1.008 37.049 38.000 0.095 0.000 1.051 267 I HN 0.224 nan 8.210 nan 0.000 0.409 268 R N 0.689 121.181 120.500 -0.013 0.000 2.091 268 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 268 R C 2.377 178.656 176.300 -0.035 0.000 1.136 268 R CA 1.502 57.588 56.100 -0.023 0.000 0.959 268 R CB -0.351 29.934 30.300 -0.024 0.000 0.856 268 R HN 0.209 nan 8.270 nan 0.000 0.437 269 L N 0.757 121.951 121.223 -0.048 0.000 2.017 269 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 269 L C 2.293 179.096 176.870 -0.112 0.000 1.073 269 L CA 2.252 57.060 54.840 -0.054 0.000 0.745 269 L CB -0.854 41.186 42.059 -0.032 0.000 0.894 269 L HN 0.241 nan 8.230 nan 0.000 0.432 270 A N -0.749 121.910 122.820 -0.269 0.000 1.883 270 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 270 A C 2.163 179.623 177.584 -0.207 0.000 1.186 270 A CA 1.964 53.603 52.037 -0.663 0.000 0.624 270 A CB -0.744 17.536 19.000 -1.200 0.000 0.822 270 A HN 0.634 nan 8.150 nan 0.000 0.444 271 E N -0.695 119.451 120.200 -0.091 0.000 2.085 271 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 271 E C 2.296 178.996 176.600 0.167 0.000 0.994 271 E CA 1.285 57.728 56.400 0.073 0.000 0.801 271 E CB -0.197 29.521 29.700 0.029 0.000 0.743 271 E HN 0.595 nan 8.360 nan 0.000 0.453 272 S N 0.386 116.145 115.700 0.097 0.000 2.368 272 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 272 S C 1.970 176.669 174.600 0.164 0.000 1.029 272 S CA 0.679 58.943 58.200 0.108 0.000 0.988 272 S CB -0.081 63.151 63.200 0.054 0.000 0.838 272 S HN 0.150 nan 8.310 nan 0.000 0.462 273 L N 0.213 121.546 121.223 0.185 0.000 2.093 273 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 273 L C 2.461 179.606 176.870 0.457 0.000 1.085 273 L CA 1.184 56.187 54.840 0.271 0.000 0.755 273 L CB -0.504 41.594 42.059 0.066 0.000 0.904 273 L HN 0.556 nan 8.230 nan 0.000 0.435 274 W N 2.461 123.965 121.300 0.339 0.000 2.379 274 W HA -0.203 4.456 4.660 -0.000 0.000 0.307 274 W C 2.642 179.284 176.519 0.206 0.000 1.200 274 W CA 1.954 59.499 57.345 0.334 0.000 1.297 274 W CB -0.082 29.586 29.460 0.346 0.000 1.140 274 W HN 0.217 nan 8.180 nan 0.000 0.507 275 R N 0.878 121.562 120.500 0.306 0.000 2.148 275 R HA 0.219 4.559 4.340 -0.000 0.000 0.223 275 R C 0.978 177.319 176.300 0.068 0.000 1.088 275 R CA 1.211 57.403 56.100 0.152 0.000 0.985 275 R CB -0.936 29.475 30.300 0.184 0.000 0.880 275 R HN 0.033 nan 8.270 nan 0.000 0.451 276 G N 0.491 109.355 108.800 0.106 0.000 2.719 276 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 276 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 276 G C -1.019 173.926 174.900 0.075 0.000 1.201 276 G CA -0.590 44.562 45.100 0.086 0.000 0.768 276 G HN 0.111 nan 8.290 nan 0.000 0.629 277 L N 1.286 122.552 121.223 0.072 0.000 2.332 277 L HA 0.585 4.924 4.340 -0.000 0.000 0.269 277 L C 0.549 177.442 176.870 0.038 0.000 1.016 277 L CA -0.995 53.875 54.840 0.049 0.000 0.809 277 L CB 0.965 43.049 42.059 0.041 0.000 1.280 277 L HN 0.592 nan 8.230 nan 0.000 0.447 278 D N 1.050 121.467 120.400 0.028 0.000 2.478 278 D HA 0.109 4.749 4.640 -0.000 0.000 0.234 278 D C -2.176 174.140 176.300 0.027 0.000 1.154 278 D CA -0.458 53.556 54.000 0.024 0.000 0.874 278 D CB 0.087 40.899 40.800 0.019 0.000 1.198 278 D HN 0.262 nan 8.370 nan 0.000 0.455 279 P HA 0.178 nan 4.420 nan 0.000 0.271 279 P C -0.251 177.071 177.300 0.037 0.000 1.220 279 P CA -0.205 62.916 63.100 0.035 0.000 0.768 279 P CB 0.393 32.112 31.700 0.031 0.000 0.848 280 I N -1.173 119.426 120.570 0.048 0.000 2.822 280 I HA 0.659 4.829 4.170 -0.000 0.000 0.312 280 I C -0.317 175.848 176.117 0.079 0.000 1.011 280 I CA -0.773 60.562 61.300 0.058 0.000 1.105 280 I CB 1.896 39.929 38.000 0.054 0.000 1.291 280 I HN 0.041 nan 8.210 nan 0.000 0.474 281 D N 3.638 124.091 120.400 0.087 0.000 2.552 281 D HA 0.424 5.064 4.640 -0.000 0.000 0.285 281 D C -2.522 173.848 176.300 0.117 0.000 1.206 281 D CA -1.383 52.671 54.000 0.090 0.000 0.826 281 D CB 0.773 41.611 40.800 0.064 0.000 1.179 281 D HN 0.425 nan 8.370 nan 0.000 0.508 282 P HA 0.233 nan 4.420 nan 0.000 0.276 282 P C -0.714 176.633 177.300 0.078 0.000 1.261 282 P CA -0.267 62.895 63.100 0.104 0.000 0.800 282 P CB 0.788 32.595 31.700 0.179 0.000 1.066 283 H N -2.124 116.906 119.070 -0.066 0.000 2.667 283 H HA 0.408 4.964 4.556 -0.000 0.000 0.353 283 H C -0.596 174.651 175.328 -0.135 0.000 1.072 283 H CA -0.864 55.134 56.048 -0.084 0.000 1.214 283 H CB 0.938 30.661 29.762 -0.065 0.000 1.600 283 H HN 0.410 nan 8.280 nan 0.000 0.527 284 S N 3.734 119.381 115.700 -0.088 0.000 2.585 284 S HA 0.410 4.880 4.470 -0.000 0.000 0.273 284 S C 0.312 174.892 174.600 -0.034 0.000 1.339 284 S CA -0.824 57.305 58.200 -0.117 0.000 1.028 284 S CB 0.773 63.918 63.200 -0.092 0.000 0.906 284 S HN 0.528 nan 8.310 nan 0.000 0.528 285 L N 1.211 122.406 121.223 -0.048 0.000 2.352 285 L HA 0.525 4.864 4.340 -0.000 0.000 0.269 285 L C -2.384 174.490 176.870 0.007 0.000 1.034 285 L CA -2.786 52.061 54.840 0.013 0.000 0.806 285 L CB 0.631 42.694 42.059 0.007 0.000 1.244 285 L HN 0.414 nan 8.230 nan 0.000 0.447 286 P HA 0.001 nan 4.420 nan 0.000 0.266 286 P C -0.196 177.144 177.300 0.066 0.000 1.195 286 P CA -0.084 63.044 63.100 0.047 0.000 0.768 286 P CB 0.521 32.263 31.700 0.070 0.000 0.838 287 D N 2.078 122.516 120.400 0.064 0.000 2.133 287 D HA -0.204 4.435 4.640 -0.000 0.000 0.195 287 D C 1.780 178.330 176.300 0.416 0.000 0.997 287 D CA 1.438 55.514 54.000 0.126 0.000 0.840 287 D CB -0.206 40.735 40.800 0.236 0.000 0.947 287 D HN 0.440 nan 8.370 nan 0.000 0.452 288 R N 0.534 121.258 120.500 0.374 0.000 2.127 288 R HA -0.150 4.189 4.340 -0.000 0.000 0.238 288 R C 1.178 177.706 176.300 0.379 0.000 1.134 288 R CA 1.440 57.786 56.100 0.410 0.000 0.975 288 R CB 0.093 30.520 30.300 0.212 0.000 0.865 288 R HN 0.032 nan 8.270 nan 0.000 0.447 289 D N 0.065 120.618 120.400 0.256 0.000 2.269 289 D HA -0.085 4.554 4.640 -0.000 0.000 0.208 289 D C 1.701 178.140 176.300 0.232 0.000 0.963 289 D CA 0.596 54.719 54.000 0.205 0.000 0.864 289 D CB 0.083 40.961 40.800 0.130 0.000 0.936 289 D HN 0.237 nan 8.370 nan 0.000 0.505 290 I N -0.024 120.693 120.570 0.244 0.000 2.286 290 I HA -0.180 3.989 4.170 -0.000 0.000 0.245 290 I C 2.045 178.400 176.117 0.397 0.000 1.104 290 I CA 0.783 62.209 61.300 0.209 0.000 1.397 290 I CB -1.031 36.981 38.000 0.020 0.000 1.072 290 I HN -0.034 nan 8.210 nan 0.000 0.417 291 F N 1.516 121.793 119.950 0.546 0.000 2.126 291 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 291 F C 2.717 178.707 175.800 0.317 0.000 1.096 291 F CA 1.853 60.153 58.000 0.501 0.000 1.255 291 F CB -0.397 38.782 39.000 0.297 0.000 0.997 291 F HN 0.174 nan 8.300 nan 0.000 0.479 292 E N 0.426 120.876 120.200 0.416 0.000 2.047 292 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 292 E C 2.214 178.949 176.600 0.224 0.000 0.987 292 E CA 1.057 57.613 56.400 0.260 0.000 0.799 292 E CB -0.258 29.558 29.700 0.193 0.000 0.752 292 E HN 0.300 nan 8.360 nan 0.000 0.449 293 L N 0.799 122.155 121.223 0.222 0.000 2.042 293 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 293 L C 1.941 178.923 176.870 0.185 0.000 1.076 293 L CA 1.642 56.587 54.840 0.175 0.000 0.749 293 L CB -0.141 42.015 42.059 0.162 0.000 0.893 293 L HN 0.206 nan 8.230 nan 0.000 0.432 294 L N -0.862 120.513 121.223 0.254 0.000 2.607 294 L HA 0.316 4.656 4.340 -0.000 0.000 0.228 294 L C 1.223 178.239 176.870 0.243 0.000 1.123 294 L CA 0.406 55.394 54.840 0.248 0.000 0.890 294 L CB -0.518 41.737 42.059 0.327 0.000 1.103 294 L HN 0.496 nan 8.230 nan 0.000 0.468 295 G N 0.168 109.118 108.800 0.249 0.000 2.182 295 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 295 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 295 G C 0.227 175.295 174.900 0.280 0.000 1.042 295 G CA 0.004 45.231 45.100 0.211 0.000 0.775 295 G HN 0.307 nan 8.290 nan 0.000 0.501 296 F N 1.542 121.543 119.950 0.085 0.000 2.654 296 F HA 0.295 4.822 4.527 -0.000 0.000 0.303 296 F C 0.959 176.801 175.800 0.071 0.000 1.099 296 F CA -0.708 57.281 58.000 -0.018 0.000 1.270 296 F CB 0.280 39.054 39.000 -0.376 0.000 1.024 296 F HN 0.370 nan 8.300 nan 0.000 0.548 297 D N 0.000 120.481 120.400 0.135 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 297 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 297 D CB 0.000 40.822 40.800 0.037 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683